(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C25H23N3O2S — CID 92747939

IUPAC(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1cccs1
InChIInChI=1S/C25H23N3O2S/c1-17-11-12-22(30-2)19(15-17)26-25(29)28-16-18-7-3-4-8-20(18)27-13-5-9-21(27)24(28)23-10-6-14-31-23/h3-15,24H,16H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKeyRLZVJNMUFHXGRN-DEOSSOPVSA-N
MW429.55 g/mol
LogP5.99
Rot. Bonds3

About (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747939) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747939
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1cccs1
InChIInChI=1S/C25H23N3O2S/c1-17-11-12-22(30-2)19(15-17)26-25(29)28-16-18-7-3-4-8-20(18)27-13-5-9-21(27)24(28)23-10-6-14-31-23/h3-15,24H,16H2,1-2H3,(H,26,29)/t24-/m0/s1
InChIKeyRLZVJNMUFHXGRN-DEOSSOPVSA-N
XLogP5.99
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.55
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-N-(2,5-dimethoxyphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747878
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360
(4R)-N-(2-methoxy-5-methylphenyl)-4-(4-methoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748127
(4R)-N-(4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747882
(4S)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724155
(4R)-4-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724156
(4S)-N-(2-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747895
(4R)-N-(2,5-dimethoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748487
N-(5-chloro-2-methoxyphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337236
N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337026
N-(2,5-dimethoxyphenyl)-4-(2-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790012
(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747934

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747939) is (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is COc1ccc(C)cc1NC(=O)N1Cc2ccccc2-n2cccc2[C@H]1c1cccs1.
What is the InChIKey of (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is RLZVJNMUFHXGRN-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-17-11-12-22(30-2)19(15-17)26-25(29)28-16-18-7-3-4-8-20(18)27-13-5-9-21(27)24(28)23-10-6-14-31-23/h3-15,24H,16H2,1-2H3,(H,26,29)/t24-/m0/s1.
What are the key properties of (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 429.55 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).