N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide

C29H24N4O3S — CID 67082776

IUPACN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccsc3)cc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C29H24N4O3S/c30-24-3-1-2-4-25(24)33-28(35)20-7-5-18(6-8-20)16-31-29(36)27-23(19-9-11-22(34)12-10-19)15-26(32-27)21-13-14-37-17-21/h1-15,17,32,34H,16,30H2,(H,31,36)(H,33,35)
InChIKeySEYQQVKFMOLZCN-UHFFFAOYSA-N
MW508.60 g/mol
LogP5.88
Rot. Bonds7

About N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide

N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide (PubChem CID 67082776) has the molecular formula C29H24N4O3S and a molecular weight of 508.60 g/mol. Its IUPAC name is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide
PubChem CID67082776
Molecular FormulaC29H24N4O3S
Molecular Weight508.60 g/mol
Exact Mass508.16
IUPAC NameN-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide
SMILESNc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccsc3)cc2-c2ccc(O)cc2)cc1
InChIInChI=1S/C29H24N4O3S/c30-24-3-1-2-4-25(24)33-28(35)20-7-5-18(6-8-20)16-31-29(36)27-23(19-9-11-22(34)12-10-19)15-26(32-27)21-13-14-37-17-21/h1-15,17,32,34H,16,30H2,(H,31,36)(H,33,35)
InChIKeySEYQQVKFMOLZCN-UHFFFAOYSA-N
XLogP5.88
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 55.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-2-yl-1H-pyrrole-2-carboxamide
CID 51039070
5-(2,3-dihydrothiophen-5-yl)-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-(4-hydroxyphenyl)-1H-pyrrole-2-carboxamide
CID 88853335
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-4-(4-chlorophenyl)-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155431419
N-[[4-(hydroxycarbamoyl)phenyl]methyl]-5-phenyl-3-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 88850560
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
3-(4-methoxyphenyl)-5-phenyl-N-[[4-[(2-prop-2-enylsulfonylphenyl)carbamoyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 174667164
N-(2-amino-5-thiophen-2-ylphenyl)-4-(benzamidomethyl)benzamide
CID 25157373
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3,4-dihydronaphthalene-2-carboxamide
CID 90131501
N-(2-aminophenyl)-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]benzamide
CID 22478912
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-6-methyl-4-(2-methylphenyl)-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 155431199

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide (CID 67082776) is N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2[nH]c(-c3ccsc3)cc2-c2ccc(O)cc2)cc1.
What is the InChIKey of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide?
The InChIKey is SEYQQVKFMOLZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O3S/c30-24-3-1-2-4-25(24)33-28(35)20-7-5-18(6-8-20)16-31-29(36)27-23(19-9-11-22(34)12-10-19)15-26(32-27)21-13-14-37-17-21/h1-15,17,32,34H,16,30H2,(H,31,36)(H,33,35).
What are the key properties of N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide?
N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 5.88, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-thiophen-3-yl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 67082776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).