1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one

C20H22ClN2O3PS — CID 159807840

IUPAC1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N=C1OP(C)(C)=O
InChIInChI=1S/C20H22ClN2O3PS/c1-11(24)10-16-19(26-27(4,5)25)23-20-17(12(2)13(3)28-20)18(22-16)14-6-8-15(21)9-7-14/h6-9,16H,10H2,1-5H3/t16-/m0/s1
InChIKeyNKPZJMRWUJVNRM-INIZCTEOSA-N
MW436.90 g/mol
LogP5.80
Rot. Bonds4

About 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one

1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one (PubChem CID 159807840) has the molecular formula C20H22ClN2O3PS and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one
PubChem CID159807840
Molecular FormulaC20H22ClN2O3PS
Molecular Weight436.90 g/mol
Exact Mass436.08
IUPAC Name1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one
SMILESCC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N=C1OP(C)(C)=O
InChIInChI=1S/C20H22ClN2O3PS/c1-11(24)10-16-19(26-27(4,5)25)23-20-17(12(2)13(3)28-20)18(22-16)14-6-8-15(21)9-7-14/h6-9,16H,10H2,1-5H3/t16-/m0/s1
InChIKeyNKPZJMRWUJVNRM-INIZCTEOSA-N
XLogP5.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.90
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one
CID 78051166
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide
CID 124581723
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-methylbutan-2-one;methane
CID 165066753
(1-aminoethylideneamino) 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 159516094
2-[(9R)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide;2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-12-oxo-3-thia-8,13-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,7,10-pentaen-9-yl]-N-ethylacetamide
CID 158398498
2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-8,11,12-triaza-1-azoniatricyclo[8.3.0.02,6]trideca-1(13),2(6),4,7,10-pentaen-9-yl]acetic acid;hydrochloride
CID 86728191
propan-2-yl 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 127026883
1-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-3-(4-methylphenyl)propan-2-one;methane;tritiooxymethane
CID 158874026
tert-butyl 2-[(3S)-2-amino-5-(4-chlorophenyl)-1-ethanimidoyl-6,7-dimethyl-2,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl]acetate
CID 146479056
3-[2-[[2-[(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-2-imino-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]acetyl]amino]ethoxy]propanoic acid
CID 169247265
tert-butyl 2-[(9S)-7-(4-chlorophenyl)-4,5-dimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
CID 54755841
2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-ethylacetamide
CID 19704975

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one (CID 159807840) is 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one is CC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)N=C1OP(C)(C)=O.
What is the InChIKey of 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one?
The InChIKey is NKPZJMRWUJVNRM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN2O3PS/c1-11(24)10-16-19(26-27(4,5)25)23-20-17(12(2)13(3)28-20)18(22-16)14-6-8-15(21)9-7-14/h6-9,16H,10H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one?
1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one has a molecular weight of 436.90 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-5-(4-chlorophenyl)-2-dimethylphosphoryloxy-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-3-yl]propan-2-one is sourced from PubChem (CID 159807840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).