N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide

C22H18N2OS — CID 2197102

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3c4c(cccc24)CC3)sc2c1CCCC2
InChIInChI=1S/C22H18N2OS/c23-12-18-15-5-1-2-7-19(15)26-22(18)24-21(25)17-11-10-14-9-8-13-4-3-6-16(17)20(13)14/h3-4,6,10-11H,1-2,5,7-9H2,(H,24,25)
InChIKeyXOEUMFYJVFHKFP-UHFFFAOYSA-N
MW358.47 g/mol
LogP5.00
Rot. Bonds2

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide (PubChem CID 2197102) has the molecular formula C22H18N2OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide
PubChem CID2197102
Molecular FormulaC22H18N2OS
Molecular Weight358.47 g/mol
Exact Mass358.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3c4c(cccc24)CC3)sc2c1CCCC2
InChIInChI=1S/C22H18N2OS/c23-12-18-15-5-1-2-7-19(15)26-22(18)24-21(25)17-11-10-14-9-8-13-4-3-6-16(17)20(13)14/h3-4,6,10-11H,1-2,5,7-9H2,(H,24,25)
InChIKeyXOEUMFYJVFHKFP-UHFFFAOYSA-N
XLogP5.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
CID 16760525
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide
CID 175597027
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methyl-3-nitrobenzamide
CID 4586615
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methoxybenzamide
CID 2175832
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-methoxybenzamide
CID 4155584
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-fluorobenzamide
CID 903396
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
CID 903587
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-methylsulfanylbenzamide
CID 7565003

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide (CID 2197102) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide is N#Cc1c(NC(=O)c2ccc3c4c(cccc24)CC3)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide?
The InChIKey is XOEUMFYJVFHKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2OS/c23-12-18-15-5-1-2-7-19(15)26-22(18)24-21(25)17-11-10-14-9-8-13-4-3-6-16(17)20(13)14/h3-4,6,10-11H,1-2,5,7-9H2,(H,24,25).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide has a molecular weight of 358.47 g/mol, XLogP of 5.00, 2 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-tetrahydro-1-benzothiophen-2-yl)-1,2-dihydroacenaphthylene-5-carboxamide is sourced from PubChem (CID 2197102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).