N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C20H21N3OS — CID 46337026

IUPACN-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)NC(=O)N1Cc2ccccc2-n2cccc2C1c1cccs1
InChIInChI=1S/C20H21N3OS/c1-14(2)21-20(24)23-13-15-7-3-4-8-16(15)22-11-5-9-17(22)19(23)18-10-6-12-25-18/h3-12,14,19H,13H2,1-2H3,(H,21,24)
InChIKeyCTDFBELEBWXYBV-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.56
Rot. Bonds2

About N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 46337026) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID46337026
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCC(C)NC(=O)N1Cc2ccccc2-n2cccc2C1c1cccs1
InChIInChI=1S/C20H21N3OS/c1-14(2)21-20(24)23-13-15-7-3-4-8-16(15)22-11-5-9-17(22)19(23)18-10-6-12-25-18/h3-12,14,19H,13H2,1-2H3,(H,21,24)
InChIKeyCTDFBELEBWXYBV-UHFFFAOYSA-N
XLogP4.56
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337013
(4R)-N-(4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747882
(4S)-N-(2-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747895
(4S)-N-(3-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747901
(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747934
(4R)-N-(3-fluoro-4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747922
4-(3,5-difluorophenyl)-N-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337118
(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-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747939
ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate
CID 46337025
(4R)-N-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747960
(7S)-N-propan-2-yl-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 92873434

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 46337026) is N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CC(C)NC(=O)N1Cc2ccccc2-n2cccc2C1c1cccs1.
What is the InChIKey of N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is CTDFBELEBWXYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14(2)21-20(24)23-13-15-7-3-4-8-16(15)22-11-5-9-17(22)19(23)18-10-6-12-25-18/h3-12,14,19H,13H2,1-2H3,(H,21,24).
What are the key properties of N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 351.48 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46337026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).