3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide

C22H15Cl3N4O2S — CID 18376618

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnc2)c1Cl
InChIInChI=1S/C22H15Cl3N4O2S/c23-14-1-4-16(5-2-14)27-21(30)17-9-15(24)3-6-18(17)28-22(31)20-19(25)13(11-32-20)10-29-8-7-26-12-29/h1-9,11-12H,10H2,(H,27,30)(H,28,31)
InChIKeyURIZEPZRDZSTNX-UHFFFAOYSA-N
MW505.81 g/mol
LogP6.46
Rot. Bonds6

About 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide (PubChem CID 18376618) has the molecular formula C22H15Cl3N4O2S and a molecular weight of 505.81 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide
PubChem CID18376618
Molecular FormulaC22H15Cl3N4O2S
Molecular Weight505.81 g/mol
Exact Mass504.00
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnc2)c1Cl
InChIInChI=1S/C22H15Cl3N4O2S/c23-14-1-4-16(5-2-14)27-21(30)17-9-15(24)3-6-18(17)28-22(31)20-19(25)13(11-32-20)10-29-8-7-26-12-29/h1-9,11-12H,10H2,(H,27,30)(H,28,31)
InChIKeyURIZEPZRDZSTNX-UHFFFAOYSA-N
XLogP6.46
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.81
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-5-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376827
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,3-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376882
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-({[3-(1H-imidazol-1-yl)propyl]amino}methyl)thiophene-2-carboxamide
CID 18376921
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376976
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-1,2,3,4-tetrazol-1-ylmethyl)thiophene-2-carboxamide
CID 18377003
5-chloro-N-((1R,2S)-2-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)benzamido)cyclohexyl)thiophene-2-carboxamide
CID 11397605
Acetamide, N-(2-benzoyl-4-chlorophenyl)-2-(1H-imidazol-2-ylthio)-, monohydrochloride
CID 3080479
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-2-((1-ethyl-1H-imidazol-2-yl)thio)-N-methyl-, monohydrochloride
CID 3080498
5-chloro-N-(3-imidazol-1-ylpropyl)-2-(prop-2-enylamino)benzamide
CID 13588961
5-chloro-N-(4-chlorophenyl)-2-[3-(1-methylimidazol-2-yl)propanoylamino]benzamide
CID 44530428
Acetamide, N-(4-chloro-2-(2-chlorobenzoyl)phenyl)-N-methyl-2-((1-methyl-1H-imidazol-2-yl)thio)-, monohydrochloride
CID 3080477

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide (CID 18376618) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2ccnc2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide?
The InChIKey is URIZEPZRDZSTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl3N4O2S/c23-14-1-4-16(5-2-14)27-21(30)17-9-15(24)3-6-18(17)28-22(31)20-19(25)13(11-32-20)10-29-8-7-26-12-29/h1-9,11-12H,10H2,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide has a molecular weight of 505.81 g/mol, XLogP of 6.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(imidazol-1-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).