N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C21H24N2O2S — CID 53187912

IUPACN-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCc1ccccc1NC(=O)C1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H24N2O2S/c1-14-6-2-3-7-17(14)22-20(24)15-8-9-18-16(12-15)13-19(26-18)21(25)23-10-4-5-11-23/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,24)
InChIKeyYTYPIYSWVPLRRQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.04
Rot. Bonds3

About N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 53187912) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID53187912
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC NameN-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCc1ccccc1NC(=O)C1CCc2sc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C21H24N2O2S/c1-14-6-2-3-7-17(14)22-20(24)15-8-9-18-16(12-15)13-19(26-18)21(25)23-10-4-5-11-23/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,24)
InChIKeyYTYPIYSWVPLRRQ-UHFFFAOYSA-N
XLogP4.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-fluorophenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187962
N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187917
N-propan-2-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188076
(5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108992
N-(2-phenylethyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836483
(5R)-N-cyclohexyl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109208
N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188075
(5R)-N-pentan-3-yl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109203
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108880
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
N-pentan-3-yl-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836469
2-(piperidine-1-carbonyl)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 71836454

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 53187912) is N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is Cc1ccccc1NC(=O)C1CCc2sc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is YTYPIYSWVPLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-14-6-2-3-7-17(14)22-20(24)15-8-9-18-16(12-15)13-19(26-18)21(25)23-10-4-5-11-23/h2-3,6-7,13,15H,4-5,8-12H2,1H3,(H,22,24).
What are the key properties of N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 368.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 53187912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).