5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide

C22H17ClFN5O2S — CID 55908671

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C22H17ClFN5O2S/c1-13-8-19(28-21(30)16-7-6-15(24)9-17(16)23)32-20(13)22(31)27-18-5-3-2-4-14(18)10-29-12-25-11-26-29/h2-9,11-12H,10H2,1H3,(H,27,31)(H,28,30)
InChIKeyATZLEACXBBOIRO-UHFFFAOYSA-N
MW469.93 g/mol
LogP4.99
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide (PubChem CID 55908671) has the molecular formula C22H17ClFN5O2S and a molecular weight of 469.93 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
PubChem CID55908671
Molecular FormulaC22H17ClFN5O2S
Molecular Weight469.93 g/mol
Exact Mass469.08
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1Cn1cncn1
InChIInChI=1S/C22H17ClFN5O2S/c1-13-8-19(28-21(30)16-7-6-15(24)9-17(16)23)32-20(13)22(31)27-18-5-3-2-4-14(18)10-29-12-25-11-26-29/h2-9,11-12H,10H2,1H3,(H,27,31)(H,28,30)
InChIKeyATZLEACXBBOIRO-UHFFFAOYSA-N
XLogP4.99
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-(5-chloro-2-methylphenyl)-5-methyl-7-(3-methylthiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410516
N-(5-chloro-2-methylphenyl)-5-methyl-7-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410525
2-N-(2-chlorophenyl)-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 16037225
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-(trifluoromethyl)phenyl]thiophene-2,5-dicarboxamide
CID 58816244
2-N-[4-[(dimethylamino)methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816312
2-N-(4-fluoro-3-methylphenyl)-5-N-[4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 58816344
5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-2-N-[2-methyl-4-(methylaminomethyl)phenyl]thiophene-2,5-dicarboxamide
CID 58816363
2-N-[4-[[ethyl(methyliminomethyl)amino]methyl]-2-methylphenyl]-5-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]thiophene-2,5-dicarboxamide
CID 143413613
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-5-(4-fluorophenyl)thiophene-2-carboxamide
CID 8893204
3-chloro-6-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 16574193

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide (CID 55908671) is 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)Nc1ccccc1Cn1cncn1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
The InChIKey is ATZLEACXBBOIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O2S/c1-13-8-19(28-21(30)16-7-6-15(24)9-17(16)23)32-20(13)22(31)27-18-5-3-2-4-14(18)10-29-12-25-11-26-29/h2-9,11-12H,10H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide has a molecular weight of 469.93 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorobenzoyl)amino]-3-methyl-N-[2-(1,2,4-triazol-1-ylmethyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55908671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).