2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide

C18H14ClFN4O3S — CID 78887621

IUPAC2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H14ClFN4O3S/c1-9-7-14(22-16(25)11-5-4-10(20)8-12(11)19)28-15(9)18(27)24-23-17(26)13-3-2-6-21-13/h2-8,21H,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyPHTOXTCLZUVRPL-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.50
Rot. Bonds4

About 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide

2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide (PubChem CID 78887621) has the molecular formula C18H14ClFN4O3S and a molecular weight of 420.85 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
PubChem CID78887621
Molecular FormulaC18H14ClFN4O3S
Molecular Weight420.85 g/mol
Exact Mass420.05
IUPAC Name2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NNC(=O)c1ccc[nH]1
InChIInChI=1S/C18H14ClFN4O3S/c1-9-7-14(22-16(25)11-5-4-10(20)8-12(11)19)28-15(9)18(27)24-23-17(26)13-3-2-6-21-13/h2-8,21H,1H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyPHTOXTCLZUVRPL-UHFFFAOYSA-N
XLogP3.50
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(3-phenoxypropyl)thiophene-2-carboxamide
CID 55789182
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[4-(dimethylamino)-3-methylphenyl]-3-methylthiophene-2-carboxamide
CID 60508076
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 112841204
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]thiophene-2-carboxamide
CID 78894139
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(4-chlorophenoxy)ethyl]-3-methylthiophene-2-carboxamide
CID 55729508
5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 55870829
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(2R)-2-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 120653979
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-piperidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119426407
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 55789080
N-(1-benzylpyrazol-4-yl)-5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxamide
CID 55948739

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide (CID 78887621) is 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NNC(=O)c1ccc[nH]1.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide?
The InChIKey is PHTOXTCLZUVRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S/c1-9-7-14(22-16(25)11-5-4-10(20)8-12(11)19)28-15(9)18(27)24-23-17(26)13-3-2-6-21-13/h2-8,21H,1H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide?
2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide has a molecular weight of 420.85 g/mol, XLogP of 3.50, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-methyl-5-[(1H-pyrrole-2-carbonylamino)carbamoyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 78887621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).