N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide

C18H15BrN4O3S — CID 27037249

IUPACN-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H15BrN4O3S/c1-23-10-12(19)9-14(23)17(25)22-21-16(24)11-4-6-13(7-5-11)20-18(26)15-3-2-8-27-15/h2-10H,1H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyDYCMKIHBYNAYBG-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.18
Rot. Bonds4

About N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide

N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide (PubChem CID 27037249) has the molecular formula C18H15BrN4O3S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide
PubChem CID27037249
Molecular FormulaC18H15BrN4O3S
Molecular Weight447.31 g/mol
Exact Mass446.00
IUPAC NameN-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C18H15BrN4O3S/c1-23-10-12(19)9-14(23)17(25)22-21-16(24)11-4-6-13(7-5-11)20-18(26)15-3-2-8-27-15/h2-10H,1H3,(H,20,26)(H,21,24)(H,22,25)
InChIKeyDYCMKIHBYNAYBG-UHFFFAOYSA-N
XLogP3.18
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 1117998
N-[4-[(thiophene-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 809220
N'-(4-bromo-1-methylpyrrole-2-carbonyl)-1-(thiophene-2-carbonyl)piperidine-4-carbohydrazide
CID 18228534
4-bromo-1-methyl-N'-(2-thiophen-2-ylacetyl)pyrrole-2-carbohydrazide
CID 27021573
N-[4-[(4-methylpiperazin-1-yl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9205772
N-(4-acetylphenyl)thiophene-2-carboxamide
CID 573780
4-bromo-1-methyl-N-[4-[(R)-methylsulfinyl]phenyl]pyrrole-2-carboxamide
CID 96565911
N-[4-[(pyridine-3-carbonylamino)carbamoyl]phenyl]thiophene-2-carboxamide
CID 9324552
N-[4-[N-[(4-bromobenzoyl)amino]-C-methylcarbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3558400
N-[4-[(4-bromo-2-chlorophenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 60528117
N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 42122098
4-bromo-N-(4-methoxyphenyl)-1-methylpyrrole-2-carboxamide
CID 43410991

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide (CID 27037249) is N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide is Cn1cc(Br)cc1C(=O)NNC(=O)c1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide?
The InChIKey is DYCMKIHBYNAYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O3S/c1-23-10-12(19)9-14(23)17(25)22-21-16(24)11-4-6-13(7-5-11)20-18(26)15-3-2-8-27-15/h2-10H,1H3,(H,20,26)(H,21,24)(H,22,25).
What are the key properties of N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide?
N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide has a molecular weight of 447.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-bromo-1-methylpyrrole-2-carbonyl)amino]carbamoyl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 27037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).