6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride

C95H116Cl7N12O16PS7 — CID 161113390

About 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride

6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride (PubChem CID 161113390) has the molecular formula C95H116Cl7N12O16PS7 and a molecular weight of 2185.65 g/mol. Its IUPAC name is 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride.

Molecular Properties

• Compound Name: 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride
• PubChem CID: 161113390
• Molecular Formula: C95H116Cl7N12O16PS7
• Molecular Weight: 2185.65 g/mol
• Exact Mass: 2180.42
• IUPAC Name: 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride
• SMILES: C.C.C.CC(=O)C1CCc2sc3nc[nH]c(=O)c3c2C1.CC(=O)C1CCc2sc3ncnc(Cl)c3c2C1.CCOC(=O)C1CCCC(=O)C1.CCOC(=O)c1c(N)sc2c1CC(C(C)=O)CC2.CCOC(=O)c1c(N)sc2c1CCCC2C(C)=O.O=P(Cl)(Cl)Cl.OCC1CCc2sc3ncnc(Cl)c3c2C1.OC[C@@H]1CCc2sc3ncnc(Cl)c3c2C1.OC[C@H]1CCc2sc3ncnc(Cl)c3c2C1
• InChI: InChI=1S/2C13H17NO3S.C12H11ClN2OS.C12H12N2O2S.3C11H11ClN2OS.C9H14O3.3CH4.Cl3OP/c1-3-17-13(16)11-9-6-8(7(2)15)4-5-10(9)18-12(11)14;1-3-17-13(16)10-9-6-4-5-8(7(2)15)11(9)18-12(10)14;1-6(16)7-2-3-9-8(4-7)10-11(13)14-5-15-12(10)17-9;1-6(15)7-2-3-9-8(4-7)10-11(16)13-5-14-12(10)17-9;3*12-10-9-7-3-6(4-15)1-2-8(7)16-11(9)14-5-13-10;1-2-12-9(11)7-4-3-5-8(10)6-7;;;;1-5(2,3)4/h2*8H,3-6,14H2,1-2H3;5,7H,2-4H2,1H3;5,7H,2-4H2,1H3,(H,13,14,16);3*5-6,15H,1-4H2;7H,2-6H2,1H3;3*1H4;/t;;;;2*6-;;;;;;/m....10....../s1
• InChIKey: UJZLJZQZLDFRKC-CYJALJPHSA-N
• XLogP: 22.79
• TPSA: 442.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 13
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2185.65
LogP ≤ 5	22.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride?

The IUPAC name of 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride (CID 161113390) is 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride.

What is the SMILES notation for 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride?

The canonical SMILES for 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride is C.C.C.CC(=O)C1CCc2sc3nc[nH]c(=O)c3c2C1.CC(=O)C1CCc2sc3ncnc(Cl)c3c2C1.CCOC(=O)C1CCCC(=O)C1.CCOC(=O)c1c(N)sc2c1CC(C(C)=O)CC2.CCOC(=O)c1c(N)sc2c1CCCC2C(C)=O.O=P(Cl)(Cl)Cl.OCC1CCc2sc3ncnc(Cl)c3c2C1.OC[C@@H]1CCc2sc3ncnc(Cl)c3c2C1.OC[C@H]1CCc2sc3ncnc(Cl)c3c2C1.

What is the InChIKey of 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride?

The InChIKey is UJZLJZQZLDFRKC-CYJALJPHSA-N. The full InChI is InChI=1S/2C13H17NO3S.C12H11ClN2OS.C12H12N2O2S.3C11H11ClN2OS.C9H14O3.3CH4.Cl3OP/c1-3-17-13(16)11-9-6-8(7(2)15)4-5-10(9)18-12(11)14;1-3-17-13(16)10-9-6-4-5-8(7(2)15)11(9)18-12(10)14;1-6(16)7-2-3-9-8(4-7)10-11(13)14-5-15-12(10)17-9;1-6(15)7-2-3-9-8(4-7)10-11(16)13-5-14-12(10)17-9;3*12-10-9-7-3-6(4-15)1-2-8(7)16-11(9)14-5-13-10;1-2-12-9(11)7-4-3-5-8(10)6-7;;;;1-5(2,3)4/h2*8H,3-6,14H2,1-2H3;5,7H,2-4H2,1H3;5,7H,2-4H2,1H3,(H,13,14,16);3*5-6,15H,1-4H2;7H,2-6H2,1H3;3*1H4;/t;;;;2*6-;;;;;;/m....10....../s1.

What are the key properties of 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride?

6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride has a molecular weight of 2185.65 g/mol, XLogP of 22.79, 13 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;1-(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)ethanone;(4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)methanol;[(6S)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;[(6R)-4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]methanol;ethyl 5-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 7-acetyl-2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 3-oxocyclohexane-1-carboxylate;methane;phosphoryl trichloride is sourced from PubChem (CID 161113390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).