N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C16H22N2OS — CID 60654395

IUPACN-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H22N2OS/c1-12(2)11-18(9-5-8-17)16(19)15-10-13-6-3-4-7-14(13)20-15/h10,12H,3-7,9,11H2,1-2H3
InChIKeyQUVYMDHCQPAQRB-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.64
Rot. Bonds5

About N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 60654395) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID60654395
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(C)CN(CCC#N)C(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C16H22N2OS/c1-12(2)11-18(9-5-8-17)16(19)15-10-13-6-3-4-7-14(13)20-15/h10,12H,3-7,9,11H2,1-2H3
InChIKeyQUVYMDHCQPAQRB-UHFFFAOYSA-N
XLogP3.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 63237302
N-(2-cyanoethyl)-N-propan-2-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 54996784
N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 60656645
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60520037
N-(2-cyanoethyl)-N-(2-methylpropyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 60699391
N-(2-cyanoethyl)-5-ethyl-N-(2-methylpropyl)thiophene-2-carboxamide
CID 54940591
N-(3-cyanopropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 55209379
N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 78843956
N-(2-cyanoethyl)-N-(2-methoxyethyl)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-carboxamide
CID 80709334
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7238411
(2R)-2-cyano-N,N-diethyl-3-(4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-oxopropanamide
CID 98305950
2-[propan-2-yl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 55029054

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 60654395) is N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(C)CN(CCC#N)C(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is QUVYMDHCQPAQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-12(2)11-18(9-5-8-17)16(19)15-10-13-6-3-4-7-14(13)20-15/h10,12H,3-7,9,11H2,1-2H3.
What are the key properties of N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 290.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-(2-methylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 60654395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).