N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H31N3O3S — CID 26875521

IUPACN-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CCCC2
InChIInChI=1S/C24H31N3O3S/c1-16-9-7-8-14-27(16)15-21(28)26-24-22(17-10-3-6-13-20(17)31-24)23(29)25-18-11-4-5-12-19(18)30-2/h4-5,11-12,16H,3,6-10,13-15H2,1-2H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeySOLLNVQBBNJMBF-INIZCTEOSA-N
MW441.60 g/mol
LogP4.70
Rot. Bonds6

About N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26875521) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID26875521
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CCCC2
InChIInChI=1S/C24H31N3O3S/c1-16-9-7-8-14-27(16)15-21(28)26-24-22(17-10-3-6-13-20(17)31-24)23(29)25-18-11-4-5-12-19(18)30-2/h4-5,11-12,16H,3,6-10,13-15H2,1-2H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeySOLLNVQBBNJMBF-INIZCTEOSA-N
XLogP4.70
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-methoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3712293
N-(2-methoxyphenyl)-4-[[2-(2-methylpiperidin-1-yl)acetyl]amino]benzamide
CID 16554821
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4556069
4-[[3-[(2-methoxyphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-4-oxobutanoic acid
CID 3131593
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 10475942
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384
N-(2-methoxyphenyl)-2-(pyridin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3610849
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 6961133
N-(4-bromophenyl)-2-[3-(2-methylpiperidin-1-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3833608
(6R)-N-(4-ethoxyphenyl)-6-methyl-2-[[2-[(2R)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 51666818
2-[2-[[(6S)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27526985
N-(2-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3359908

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26875521) is N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC[C@@H]2C)sc2c1CCCC2.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SOLLNVQBBNJMBF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-16-9-7-8-14-27(16)15-21(28)26-24-22(17-10-3-6-13-20(17)31-24)23(29)25-18-11-4-5-12-19(18)30-2/h4-5,11-12,16H,3,6-10,13-15H2,1-2H3,(H,25,29)(H,26,28)/t16-/m0/s1.
What are the key properties of N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[2-[(2S)-2-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26875521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).