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

C20H18N2O2S — CID 16760525

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
SMILESN#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2.O
InChIInChI=1S/C20H16N2OS.H2O/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16;/h1-2,5-8,10H,3-4,9,11H2,(H,22,23);1H2
InChIKeyZXVUBPLDUMSDOE-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.08
Rot. Bonds2

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

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate (PubChem CID 16760525) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
PubChem CID16760525
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate
SMILESN#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2.O
InChIInChI=1S/C20H16N2OS.H2O/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16;/h1-2,5-8,10H,3-4,9,11H2,(H,22,23);1H2
InChIKeyZXVUBPLDUMSDOE-UHFFFAOYSA-N
XLogP4.08
TPSA84.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)naphthalene-1-carboxamide
CID 924830
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)-1,2-dihydroacenaphthylene-5-carboxamide
CID 2197102
N-(3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide
CID 3276760
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)naphthalene-2-carboxamide
CID 962559
ethane;N-methyl-2-(naphthalene-1-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 45124723
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)-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)-2-ethylsulfonylbenzamide
CID 7295162
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)naphthalene-1-carboxamide;hydrate?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate (CID 16760525) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate is N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2.O.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate?
The InChIKey is ZXVUBPLDUMSDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS.H2O/c21-12-17-15-9-3-4-11-18(15)24-20(17)22-19(23)16-10-5-7-13-6-1-2-8-14(13)16;/h1-2,5-8,10H,3-4,9,11H2,(H,22,23);1H2.
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)naphthalene-1-carboxamide;hydrate has a molecular weight of 350.44 g/mol, XLogP of 4.08, 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)naphthalene-1-carboxamide;hydrate is sourced from PubChem (CID 16760525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).