N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27N3O2S — CID 10475942

IUPACN-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2
InChIInChI=1S/C22H27N3O2S/c1-15-8-2-4-10-17(15)23-21(27)20-16-9-3-5-11-18(16)28-22(20)24-19(26)14-25-12-6-7-13-25/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,23,27)(H,24,26)
InChIKeyXHAKTMLOLWZWMP-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.22
Rot. Bonds5

About N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 10475942) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID10475942
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2
InChIInChI=1S/C22H27N3O2S/c1-15-8-2-4-10-17(15)23-21(27)20-16-9-3-5-11-18(16)28-22(20)24-19(26)14-25-12-6-7-13-25/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,23,27)(H,24,26)
InChIKeyXHAKTMLOLWZWMP-UHFFFAOYSA-N
XLogP4.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylphenyl)-2-(propanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4257218
2-(azepan-1-yl)-N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1079410
5-[[3-[(2-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377377
N-(2-methoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3712293
N-(2-methylphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1202853
N-(2-methylphenyl)-2-[(2-piperazine-1,4-diium-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7746094
2-[[2-(azepan-1-yl)acetyl]amino]-N-(4-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5152603
2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-phenyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3450639
methyl 2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22197541
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 17265547
methyl 2-[[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 22200612
N-(2-ethylphenyl)-2-[[2-(2-ethylpiperidin-1-yl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4556069

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 10475942) is N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccccc1NC(=O)c1c(NC(=O)CN2CCCC2)sc2c1CCCC2.
What is the InChIKey of N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XHAKTMLOLWZWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-15-8-2-4-10-17(15)23-21(27)20-16-9-3-5-11-18(16)28-22(20)24-19(26)14-25-12-6-7-13-25/h2,4,8,10H,3,5-7,9,11-14H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 397.54 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-2-[(2-pyrrolidin-1-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 10475942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).