2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide

C21H16ClN5O3S — CID 58816348

IUPAC2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)cc3)s2)cc1Cl
InChIInChI=1S/C21H16ClN5O3S/c1-30-17-7-4-14(10-16(17)22)26-21(29)19-9-8-18(31-19)20(28)25-13-2-5-15(6-3-13)27-12-23-11-24-27/h2-12H,1H3,(H,25,28)(H,26,29)
InChIKeyDSORCPSAUCNWTE-UHFFFAOYSA-N
MW453.91 g/mol
LogP4.50
Rot. Bonds6

About 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide

2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (PubChem CID 58816348) has the molecular formula C21H16ClN5O3S and a molecular weight of 453.91 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
PubChem CID58816348
Molecular FormulaC21H16ClN5O3S
Molecular Weight453.91 g/mol
Exact Mass453.07
IUPAC Name2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)cc3)s2)cc1Cl
InChIInChI=1S/C21H16ClN5O3S/c1-30-17-7-4-14(10-16(17)22)26-21(29)19-9-8-18(31-19)20(28)25-13-2-5-15(6-3-13)27-12-23-11-24-27/h2-12H,1H3,(H,25,28)(H,26,29)
InChIKeyDSORCPSAUCNWTE-UHFFFAOYSA-N
XLogP4.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.91
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-acetyl-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2-carboxamide
CID 37121264
2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816344
5-chloro-4-iodo-2-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 55608636
3,5-dichloro-4-methoxy-N-[4-(1,2,4-triazol-1-yl)phenyl]benzamide
CID 37121357
N-(3-chloro-4-methoxyphenyl)-5-methylthiophene-2-carboxamide
CID 1245952
1-(3-chloro-4-methoxyphenyl)-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111071830
2-(2-chlorophenyl)-N-[4-(1,2,4-triazol-1-yl)phenyl]-1,3-thiazole-5-carboxamide
CID 49322472
5-N-(1-methylpiperidin-4-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816387
5-N-(2,3-dihydro-1H-inden-2-yl)-2-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816238
N-(3-chloro-4-methoxyphenyl)-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51304588
5-[(4-chloro-3-methoxyphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 107622764
N-(3-chloro-4-methoxyphenyl)thiophene-2-carboxamide
CID 878235

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The IUPAC name of 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide (CID 58816348) is 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide.
What is the SMILES notation for 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The canonical SMILES for 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is COc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(-n4cncn4)cc3)s2)cc1Cl.
What is the InChIKey of 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
The InChIKey is DSORCPSAUCNWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN5O3S/c1-30-17-7-4-14(10-16(17)22)26-21(29)19-9-8-18(31-19)20(28)25-13-2-5-15(6-3-13)27-12-23-11-24-27/h2-12H,1H3,(H,25,28)(H,26,29).
What are the key properties of 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide?
2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide has a molecular weight of 453.91 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methoxyphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 58816348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).