N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide

C21H18N2OS — CID 962559

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCCCC2
InChIInChI=1S/C21H18N2OS/c22-13-18-17-8-2-1-3-9-19(17)25-21(18)23-20(24)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-12H,1-3,8-9H2,(H,23,24)
InChIKeyOAYIWHWHMSYTKG-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.29
Rot. Bonds2

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide (PubChem CID 962559) has the molecular formula C21H18N2OS and a molecular weight of 346.45 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
PubChem CID962559
Molecular FormulaC21H18N2OS
Molecular Weight346.45 g/mol
Exact Mass346.11
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
SMILESN#Cc1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCCCC2
InChIInChI=1S/C21H18N2OS/c22-13-18-17-8-2-1-3-9-19(17)25-21(18)23-20(24)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-12H,1-3,8-9H2,(H,23,24)
InChIKeyOAYIWHWHMSYTKG-UHFFFAOYSA-N
XLogP5.29
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-3-methoxybenzamide
CID 962467
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylquinoline-7-carboxamide
CID 5204453
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)tetracene-1-carboxamide
CID 175597027
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
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)-4-methoxybenzamide
CID 775351
3,4-dichloro-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)benzamide
CID 674018

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide (CID 962559) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide is N#Cc1c(NC(=O)c2ccc3ccccc3c2)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide?
The InChIKey is OAYIWHWHMSYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS/c22-13-18-17-8-2-1-3-9-19(17)25-21(18)23-20(24)16-11-10-14-6-4-5-7-15(14)12-16/h4-7,10-12H,1-3,8-9H2,(H,23,24).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 5.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide is sourced from PubChem (CID 962559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).