N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H21N3O2S — CID 26720387

IUPACN-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)c1
InChIInChI=1S/C21H21N3O2S/c1-14(25)22-15-7-6-8-16(13-15)23-20(26)19-17-9-2-3-10-18(17)27-21(19)24-11-4-5-12-24/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyLTSDVLMJXSJIAU-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.63
Rot. Bonds4

About N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26720387) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID26720387
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(=O)Nc1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)c1
InChIInChI=1S/C21H21N3O2S/c1-14(25)22-15-7-6-8-16(13-15)23-20(26)19-17-9-2-3-10-18(17)27-21(19)24-11-4-5-12-24/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,25)(H,23,26)
InChIKeyLTSDVLMJXSJIAU-UHFFFAOYSA-N
XLogP4.63
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetamidophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26720406
N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55511475
2-[(3-acetamidobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28859200
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 166191114
methyl 2-[[3-[(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carbonyl)amino]benzoyl]amino]acetate
CID 55750450
1-(3-chlorophenyl)-3-[1-(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)ethyl]urea
CID 22510306
N-(3-hydroxyphenyl)-2-(tetrazol-1-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 45493298
N-(3,4-difluorophenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26736928
N-(4-carbamoylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26721122
N-[3-(morpholine-4-carbonyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55797175
N-[3-(2-methoxyethoxy)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52524860

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26720387) is N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(=O)Nc1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCCC3)c1.
What is the InChIKey of N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LTSDVLMJXSJIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-14(25)22-15-7-6-8-16(13-15)23-20(26)19-17-9-2-3-10-18(17)27-21(19)24-11-4-5-12-24/h4-8,11-13H,2-3,9-10H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 379.49 g/mol, XLogP of 4.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26720387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).