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

C21H14Cl3N5O2S — CID 18376714

IUPAC3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2nccn2)c1Cl
InChIInChI=1S/C21H14Cl3N5O2S/c22-13-1-4-15(5-2-13)27-20(30)16-9-14(23)3-6-17(16)28-21(31)19-18(24)12(11-32-19)10-29-25-7-8-26-29/h1-9,11H,10H2,(H,27,30)(H,28,31)
InChIKeyWKQORDONQMBRAN-UHFFFAOYSA-N
MW506.80 g/mol
LogP5.85
Rot. Bonds6

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

3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide (PubChem CID 18376714) has the molecular formula C21H14Cl3N5O2S and a molecular weight of 506.80 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide
PubChem CID18376714
Molecular FormulaC21H14Cl3N5O2S
Molecular Weight506.80 g/mol
Exact Mass504.99
IUPAC Name3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2nccn2)c1Cl
InChIInChI=1S/C21H14Cl3N5O2S/c22-13-1-4-15(5-2-13)27-20(30)16-9-14(23)3-6-17(16)28-21(31)19-18(24)12(11-32-19)10-29-25-7-8-26-29/h1-9,11H,10H2,(H,27,30)(H,28,31)
InChIKeyWKQORDONQMBRAN-UHFFFAOYSA-N
XLogP5.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide (CID 18376714) is 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide is O=C(Nc1ccc(Cl)cc1)c1cc(Cl)ccc1NC(=O)c1scc(Cn2nccn2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide?
The InChIKey is WKQORDONQMBRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N5O2S/c22-13-1-4-15(5-2-13)27-20(30)16-9-14(23)3-6-17(16)28-21(31)19-18(24)12(11-32-19)10-29-25-7-8-26-29/h1-9,11H,10H2,(H,27,30)(H,28,31).
What are the key properties of 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide has a molecular weight of 506.80 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl]-4-(triazol-2-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 18376714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).