N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H22N4O2S — CID 55511475

IUPACN-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)Nc1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C21H22N4O2S/c22-21(27)24-15-9-7-14(8-10-15)13-23-19(26)18-16-5-1-2-6-17(16)28-20(18)25-11-3-4-12-25/h3-4,7-12H,1-2,5-6,13H2,(H,23,26)(H3,22,24,27)
InChIKeyOUCZMBRNHWTCJM-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.84
Rot. Bonds5

About N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 55511475) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID55511475
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)Nc1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)cc1
InChIInChI=1S/C21H22N4O2S/c22-21(27)24-15-9-7-14(8-10-15)13-23-19(26)18-16-5-1-2-6-17(16)28-20(18)25-11-3-4-12-25/h3-4,7-12H,1-2,5-6,13H2,(H,23,26)(H3,22,24,27)
InChIKeyOUCZMBRNHWTCJM-UHFFFAOYSA-N
XLogP3.84
TPSA89.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(pyrrolidine-1-carbonyl)phenyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46533257
N-[(2-chlorophenyl)methyl]-2-pyrrol-1-yl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 20885010
N-(3-acetamidophenyl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26720387
N-[[4-(dimethylamino)phenyl]methyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26819867
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26954653
1-(4-chlorophenyl)-3-[(2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methyl]urea
CID 22510591
N-[3-(2-methoxyethoxy)propyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 52524860
N-(4-carbamoylphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 26721122
N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 56538042
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 166191114
2-amino-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22133057
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55433586

Frequently Asked Questions

What is the IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 55511475) is N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)Nc1ccc(CNC(=O)c2c(-n3cccc3)sc3c2CCCC3)cc1.
What is the InChIKey of N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OUCZMBRNHWTCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c22-21(27)24-15-9-7-14(8-10-15)13-23-19(26)18-16-5-1-2-6-17(16)28-20(18)25-11-3-4-12-25/h3-4,7-12H,1-2,5-6,13H2,(H,23,26)(H3,22,24,27).
What are the key properties of N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 394.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(carbamoylamino)phenyl]methyl]-2-pyrrol-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 55511475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).