N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide

C19H20N2OS — CID 903587

IUPACN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c1
InChIInChI=1S/C19H20N2OS/c1-13-7-6-8-14(11-13)18(22)21-19-16(12-20)15-9-4-2-3-5-10-17(15)23-19/h6-8,11H,2-5,9-10H2,1H3,(H,21,22)
InChIKeyBOPCIYXKJLISFC-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.84
Rot. Bonds2

About N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide (PubChem CID 903587) has the molecular formula C19H20N2OS and a molecular weight of 324.45 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
PubChem CID903587
Molecular FormulaC19H20N2OS
Molecular Weight324.45 g/mol
Exact Mass324.13
IUPAC NameN-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c1
InChIInChI=1S/C19H20N2OS/c1-13-7-6-8-14(11-13)18(22)21-19-16(12-20)15-9-4-2-3-5-10-17(15)23-19/h6-8,11H,2-5,9-10H2,1H3,(H,21,22)
InChIKeyBOPCIYXKJLISFC-UHFFFAOYSA-N
XLogP4.84
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.84
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
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-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
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-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-iodobenzamide
CID 3353734
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(difluoromethoxy)benzamide
CID 3461304
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)propanamide
CID 57399213
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-sulfamoylbenzamide
CID 25044635
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorobenzamide;N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-methylbenzamide;methane
CID 159224001
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-fluorobenzamide
CID 674789

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide?
The IUPAC name of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide (CID 903587) is N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide?
The canonical SMILES for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)Nc2sc3c(c2C#N)CCCCCC3)c1.
What is the InChIKey of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide?
The InChIKey is BOPCIYXKJLISFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2OS/c1-13-7-6-8-14(11-13)18(22)21-19-16(12-20)15-9-4-2-3-5-10-17(15)23-19/h6-8,11H,2-5,9-10H2,1H3,(H,21,22).
What are the key properties of N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide?
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide has a molecular weight of 324.45 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-methylbenzamide is sourced from PubChem (CID 903587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).