(3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one

C17H16N2OS — CID 42604828

IUPAC(3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
SMILESO=C1N[C@H]2CC=C[C@H]2N(Cc2cccs2)c2ccccc21
InChIInChI=1S/C17H16N2OS/c20-17-13-6-1-2-8-15(13)19(11-12-5-4-10-21-12)16-9-3-7-14(16)18-17/h1-6,8-10,14,16H,7,11H2,(H,18,20)/t14-,16+/m0/s1
InChIKeyVLAJVVDDZDRWAX-GOEBONIOSA-N
MW296.39 g/mol
LogP3.20
Rot. Bonds2

About (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one

(3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one (PubChem CID 42604828) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one.

Molecular Properties

Compound Name(3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
PubChem CID42604828
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name(3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one
SMILESO=C1N[C@H]2CC=C[C@H]2N(Cc2cccs2)c2ccccc21
InChIInChI=1S/C17H16N2OS/c20-17-13-6-1-2-8-15(13)19(11-12-5-4-10-21-12)16-9-3-7-14(16)18-17/h1-6,8-10,14,16H,7,11H2,(H,18,20)/t14-,16+/m0/s1
InChIKeyVLAJVVDDZDRWAX-GOEBONIOSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one with MolForge

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Related Compounds

N-[2-[[(Hexahydro-2-oxo-1H-azepin-3-yl)amino]carbonyl]phenyl]benzo[b]thiophene-2-carboxamide
CID 2799722
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanecarboxamide
CID 135429093
Thiophene-2-carboxylic acid [2-(1-methyl-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-yl)-ethyl]-amide
CID 10430432
2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-one
CID 658113
N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-2-thiophenecarboxamide
CID 4204024
N-[3-(azepan-1-yl)propyl]-5-methyl-4-oxothieno[3,2-c]quinoline-2-carboxamide
CID 20857481
N-[2-(5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-yl)ethyl]thiophene-2-carboxamide
CID 10926896
N-[2-[(2S)-1-methyl-5-phenyl-2,3-dihydro-1,4-benzodiazepin-2-yl]ethyl]thiophene-2-carboxamide
CID 15548354
N-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155566355
N-[2-(phenylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 715970
N-[2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 827614
4-[[2-[Ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]amino]acetyl]amino]benzamide
CID 4848136

Frequently Asked Questions

What is the IUPAC name of (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
The IUPAC name of (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one (CID 42604828) is (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one.
What is the SMILES notation for (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
The canonical SMILES for (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one is O=C1N[C@H]2CC=C[C@H]2N(Cc2cccs2)c2ccccc21.
What is the InChIKey of (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
The InChIKey is VLAJVVDDZDRWAX-GOEBONIOSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-17-13-6-1-2-8-15(13)19(11-12-5-4-10-21-12)16-9-3-7-14(16)18-17/h1-6,8-10,14,16H,7,11H2,(H,18,20)/t14-,16+/m0/s1.
What are the key properties of (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one?
(3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one has a molecular weight of 296.39 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10aR)-10-(thiophen-2-ylmethyl)-3,3a,4,10a-tetrahydrocyclopenta[b][1,4]benzodiazepin-5-one is sourced from PubChem (CID 42604828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).