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

C20H13Cl3N6O2S — CID 18377003

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cnnn2)c1Cl
InChIInChI=1S/C20H13Cl3N6O2S/c21-12-1-4-14(5-2-12)25-19(30)15-7-13(22)3-6-16(15)26-20(31)18-17(23)11(9-32-18)8-29-10-24-27-28-29/h1-7,9-10H,8H2,(H,25,30)(H,26,31)
InChIKeyXAUOSNVKTOUKQA-UHFFFAOYSA-N
MW507.79 g/mol
LogP5.25
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide (PubChem CID 18377003) has the molecular formula C20H13Cl3N6O2S and a molecular weight of 507.79 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide
PubChem CID18377003
Molecular FormulaC20H13Cl3N6O2S
Molecular Weight507.79 g/mol
Exact Mass505.99
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cnnn2)c1Cl
InChIInChI=1S/C20H13Cl3N6O2S/c21-12-1-4-14(5-2-12)25-19(30)15-7-13(22)3-6-16(15)26-20(31)18-17(23)11(9-32-18)8-29-10-24-27-28-29/h1-7,9-10H,8H2,(H,25,30)(H,26,31)
InChIKeyXAUOSNVKTOUKQA-UHFFFAOYSA-N
XLogP5.25
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.79
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(1H-imidazol-1-ylmethyl)thiophene-2-carboxamide
CID 18376618
3-chloro-N-{4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl}-4-(2H-1,2,3,4-tetrazol-2-ylmethyl)thiophene-2-carboxamide
CID 18376696
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
[4-[[5-(3-Chlorophenyl)thiophen-2-yl]methyl]piperazin-1-yl]-[2-(tetrazol-1-yl)phenyl]methanone
CID 37611771
N-(4-fluorophenyl)-2-[[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 16350956
N-(4-fluorophenyl)-2-[[2-[1-(2-thiophen-2-ylethyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 24572540
5-chloro-N-[3-(4-fluorophenyl)sulfanylpropyl]-2-(tetrazol-1-yl)benzamide
CID 40213568
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 55908671
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)thiophene-2-carboxamide
CID 18376664
3-chloro-N-[2-chloro-6-[(4-chlorophenyl)carbamoyl]phenyl]-4-(1,2,4-triazol-1-ylmethyl)thiophene-2-carboxamide
CID 57057650

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide (CID 18377003) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2cnnn2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide?
The InChIKey is XAUOSNVKTOUKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3N6O2S/c21-12-1-4-14(5-2-12)25-19(30)15-7-13(22)3-6-16(15)26-20(31)18-17(23)11(9-32-18)8-29-10-24-27-28-29/h1-7,9-10H,8H2,(H,25,30)(H,26,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide has a molecular weight of 507.79 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(tetrazol-1-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18377003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).