8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C20H20N2O3S — CID 3875203

IUPAC8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOC1CC2C(=O)Nc3ccc(-c4ccc(SC)cc4)cc3C(=O)N2C1
InChIInChI=1S/C20H20N2O3S/c1-25-14-10-18-19(23)21-17-8-5-13(9-16(17)20(24)22(18)11-14)12-3-6-15(26-2)7-4-12/h3-9,14,18H,10-11H2,1-2H3,(H,21,23)
InChIKeyAIVNLYGOWGDYBP-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.26
Rot. Bonds3

About 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 3875203) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID3875203
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCOC1CC2C(=O)Nc3ccc(-c4ccc(SC)cc4)cc3C(=O)N2C1
InChIInChI=1S/C20H20N2O3S/c1-25-14-10-18-19(23)21-17-8-5-13(9-16(17)20(24)22(18)11-14)12-3-6-15(26-2)7-4-12/h3-9,14,18H,10-11H2,1-2H3,(H,21,23)
InChIKeyAIVNLYGOWGDYBP-UHFFFAOYSA-N
XLogP3.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(furan-2-yl)-8-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3744126
(4aR)-3-(2-methoxyacetyl)-9-(4-methylsulfanylphenyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 7142400
N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]furan-2-carboxamide
CID 11865863
5-[[(6aR,8R)-2-(4-methylsulfanylphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 163132409
(6aR,8S)-8-prop-2-enoxy-2-thiophen-3-yl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 162806608
8-hydroxy-2-phenyl-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 73148288
9-(4-methylsulfanylphenyl)-3-(piperidine-4-carbonyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 73138533
(4aR)-9-(4-methylsulfanylphenyl)-3-(2-phenoxyacetyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 11911582
8-prop-2-enoxy-2-[3-(trifluoromethyl)phenyl]-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 85006566
(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 11882905
(4aR)-9-(4-methoxyphenyl)-1,2,3,4,4a,6-hexahydropyrazino[2,1-c][1,4]benzodiazepin-3-ium-5,11-dione
CID 7662158
8-(cyclopropylmethoxy)-2-(furan-2-yl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 3749877

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 3875203) is 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is COC1CC2C(=O)Nc3ccc(-c4ccc(SC)cc4)cc3C(=O)N2C1.
What is the InChIKey of 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is AIVNLYGOWGDYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-25-14-10-18-19(23)21-17-8-5-13(9-16(17)20(24)22(18)11-14)12-3-6-15(26-2)7-4-12/h3-9,14,18H,10-11H2,1-2H3,(H,21,23).
What are the key properties of 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 368.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(4-methylsulfanylphenyl)-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 3875203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).