3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride

C89H115Cl7N13O19PS5 — CID 160903542

About 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride

3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride (PubChem CID 160903542) has the molecular formula C89H115Cl7N13O19PS5 and a molecular weight of 2110.45 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride.

Molecular Properties

• Compound Name: 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride
• PubChem CID: 160903542
• Molecular Formula: C89H115Cl7N13O19PS5
• Molecular Weight: 2110.45 g/mol
• Exact Mass: 2105.46
• IUPAC Name: 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride
• SMILES: CCOC(=O)c1c(N)sc2c1CC(C(=O)OC)CC2.COC(=O)C1CCCC(=O)C1.COC(=O)C1CCc2sc3nc[nH]c(=O)c3c2C1.COC(=O)C1CCc2sc3ncnc(Cl)c3c2C1.COC(=O)C1CCc2sc3ncnc(Cl)c3c2C1.COC(=O)C1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2C1.Cl.Cl.NC1CCC(N2CCOCC2)CC1.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C22H30N4O3S.C13H17NO4S.2C12H11ClN2O2S.C12H12N2O3S.C10H20N2O.C8H12O3.Cl3OP.2ClH/c1-28-22(27)14-2-7-18-17(12-14)19-20(23-13-24-21(19)30-18)25-15-3-5-16(6-4-15)26-8-10-29-11-9-26;1-3-18-13(16)10-8-6-7(12(15)17-2)4-5-9(8)19-11(10)14;2*1-17-12(16)6-2-3-8-7(4-6)9-10(13)14-5-15-11(9)18-8;1-17-12(16)6-2-3-8-7(4-6)9-10(15)13-5-14-11(9)18-8;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-11-8(10)6-3-2-4-7(9)5-6;1-5(2,3)4;;/h13-16H,2-12H2,1H3,(H,23,24,25);7H,3-6,14H2,1-2H3;2*5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,13,14,15);9-10H,1-8,11H2;6H,2-5H2,1H3;;2*1H
• InChIKey: YAPADBJDJGIRJJ-UHFFFAOYSA-N
• XLogP: 16.48
• TPSA: 430.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.45
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride?

The IUPAC name of 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride (CID 160903542) is 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride.

What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride?

The canonical SMILES for 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride is CCOC(=O)c1c(N)sc2c1CC(C(=O)OC)CC2.COC(=O)C1CCCC(=O)C1.COC(=O)C1CCc2sc3nc[nH]c(=O)c3c2C1.COC(=O)C1CCc2sc3ncnc(Cl)c3c2C1.COC(=O)C1CCc2sc3ncnc(Cl)c3c2C1.COC(=O)C1CCc2sc3ncnc(NC4CCC(N5CCOCC5)CC4)c3c2C1.Cl.Cl.NC1CCC(N2CCOCC2)CC1.O=P(Cl)(Cl)Cl.

What is the InChIKey of 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride?

The InChIKey is YAPADBJDJGIRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S.C13H17NO4S.2C12H11ClN2O2S.C12H12N2O3S.C10H20N2O.C8H12O3.Cl3OP.2ClH/c1-28-22(27)14-2-7-18-17(12-14)19-20(23-13-24-21(19)30-18)25-15-3-5-16(6-4-15)26-8-10-29-11-9-26;1-3-18-13(16)10-8-6-7(12(15)17-2)4-5-9(8)19-11(10)14;2*1-17-12(16)6-2-3-8-7(4-6)9-10(13)14-5-15-11(9)18-8;1-17-12(16)6-2-3-8-7(4-6)9-10(15)13-5-14-11(9)18-8;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-11-8(10)6-3-2-4-7(9)5-6;1-5(2,3)4;;/h13-16H,2-12H2,1H3,(H,23,24,25);7H,3-6,14H2,1-2H3;2*5-6H,2-4H2,1H3;5-6H,2-4H2,1H3,(H,13,14,15);9-10H,1-8,11H2;6H,2-5H2,1H3;;2*1H.

What are the key properties of 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride?

3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride has a molecular weight of 2110.45 g/mol, XLogP of 16.48, 12 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 5-O-methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3,5-dicarboxylate;bis(methyl 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate);methyl 4-[(4-morpholin-4-ylcyclohexyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;methyl 3-oxocyclohexane-1-carboxylate;methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-6-carboxylate;4-morpholin-4-ylcyclohexan-1-amine;phosphoryl trichloride;dihydrochloride is sourced from PubChem (CID 160903542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).