N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide

C30H32N2OS — CID 4134329

IUPACN-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
SMILESN#Cc1c(NC(=O)C(=Cc2ccccc2)c2ccccc2)sc2c1CCCCCCCCCC2
InChIInChI=1S/C30H32N2OS/c31-22-27-25-19-13-5-3-1-2-4-6-14-20-28(25)34-30(27)32-29(33)26(24-17-11-8-12-18-24)21-23-15-9-7-10-16-23/h7-12,15-18,21H,1-6,13-14,19-20H2,(H,32,33)
InChIKeySVDQWWNWZPFSAO-UHFFFAOYSA-N
MW468.67 g/mol
LogP8.02
Rot. Bonds4

About N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide

N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide (PubChem CID 4134329) has the molecular formula C30H32N2OS and a molecular weight of 468.67 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
PubChem CID4134329
Molecular FormulaC30H32N2OS
Molecular Weight468.67 g/mol
Exact Mass468.22
IUPAC NameN-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
SMILESN#Cc1c(NC(=O)C(=Cc2ccccc2)c2ccccc2)sc2c1CCCCCCCCCC2
InChIInChI=1S/C30H32N2OS/c31-22-27-25-19-13-5-3-1-2-4-6-14-20-28(25)34-30(27)32-29(33)26(24-17-11-8-12-18-24)21-23-15-9-7-10-16-23/h7-12,15-18,21H,1-6,13-14,19-20H2,(H,32,33)
InChIKeySVDQWWNWZPFSAO-UHFFFAOYSA-N
XLogP8.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 21382839
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
(E)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 6151888
3-phenyl-N-[2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 2830507
(E)-3-phenyl-N-[(1S)-2,2,2-trichloro-1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioylamino]ethyl]prop-2-enamide
CID 2135077
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
5-bromo-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2-carboxamide
CID 2970338
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
N'-[(2-bromophenyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxamide
CID 4585696
2-chloro-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenylacetamide
CID 71300013

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide (CID 4134329) is N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide is N#Cc1c(NC(=O)C(=Cc2ccccc2)c2ccccc2)sc2c1CCCCCCCCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide?
The InChIKey is SVDQWWNWZPFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2OS/c31-22-27-25-19-13-5-3-1-2-4-6-14-20-28(25)34-30(27)32-29(33)26(24-17-11-8-12-18-24)21-23-15-9-7-10-16-23/h7-12,15-18,21H,1-6,13-14,19-20H2,(H,32,33).
What are the key properties of N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide?
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide has a molecular weight of 468.67 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide is sourced from PubChem (CID 4134329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).