4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C42H51Cl4N6O7PS3 — CID 159287831

IUPAC4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOC(=O)c1c(N)sc2c1CCCC2.Clc1ncnc2sc3c(c12)CCCC3.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C11H15NO2S.C10H9ClN2S.C10H10N2OS.C6H10O.C5H7NO2.Cl3OP/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;1-5(2,3)4/h2-6,12H2,1H3;5H,1-4H2;5H,1-4H2,(H,11,12,13);1-5H2;3-4H2,1H3;
InChIKeyKZSSLBQRSKWZTR-UHFFFAOYSA-N
MW1020.89 g/mol
LogP12.27
Rot. Bonds4

About 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 159287831) has the molecular formula C42H51Cl4N6O7PS3 and a molecular weight of 1020.89 g/mol. Its IUPAC name is 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID159287831
Molecular FormulaC42H51Cl4N6O7PS3
Molecular Weight1020.89 g/mol
Exact Mass1018.15
IUPAC Name4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOC(=O)c1c(N)sc2c1CCCC2.Clc1ncnc2sc3c(c12)CCCC3.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.[C-]#[N+]CC(=O)OCC
InChIInChI=1S/C11H15NO2S.C10H9ClN2S.C10H10N2OS.C6H10O.C5H7NO2.Cl3OP/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;1-5(2,3)4/h2-6,12H2,1H3;5H,1-4H2;5H,1-4H2,(H,11,12,13);1-5H2;3-4H2,1H3;
InChIKeyKZSSLBQRSKWZTR-UHFFFAOYSA-N
XLogP12.27
TPSA188.65 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.89
LogP ≤ 512.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 159287831) is 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOC(=O)c1c(N)sc2c1CCCC2.Clc1ncnc2sc3c(c12)CCCC3.O=C1CCCCC1.O=P(Cl)(Cl)Cl.O=c1[nH]cnc2sc3c(c12)CCCC3.[C-]#[N+]CC(=O)OCC.
What is the InChIKey of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is KZSSLBQRSKWZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S.C10H9ClN2S.C10H10N2OS.C6H10O.C5H7NO2.Cl3OP/c1-2-14-11(13)9-7-5-3-4-6-8(7)15-10(9)12;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9;7-6-4-2-1-3-5-6;1-3-8-5(7)4-6-2;1-5(2,3)4/h2-6,12H2,1H3;5H,1-4H2;5H,1-4H2,(H,11,12,13);1-5H2;3-4H2,1H3;.
What are the key properties of 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 1020.89 g/mol, XLogP of 12.27, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine;cyclohexanone;ethyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;ethyl 2-isocyanoacetate;phosphoryl trichloride;5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159287831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).