5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide

C19H17ClFN5O2S — CID 56560758

IUPAC5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCc1nncn1C1CC1
InChIInChI=1S/C19H17ClFN5O2S/c1-10-6-16(24-18(27)13-5-2-11(21)7-14(13)20)29-17(10)19(28)22-8-15-25-23-9-26(15)12-3-4-12/h2,5-7,9,12H,3-4,8H2,1H3,(H,22,28)(H,24,27)
InChIKeyCCOYXSLIRLXPRE-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.96
Rot. Bonds6

About 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide

5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide (PubChem CID 56560758) has the molecular formula C19H17ClFN5O2S and a molecular weight of 433.90 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
PubChem CID56560758
Molecular FormulaC19H17ClFN5O2S
Molecular Weight433.90 g/mol
Exact Mass433.08
IUPAC Name5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCc1nncn1C1CC1
InChIInChI=1S/C19H17ClFN5O2S/c1-10-6-16(24-18(27)13-5-2-11(21)7-14(13)20)29-17(10)19(28)22-8-15-25-23-9-26(15)12-3-4-12/h2,5-7,9,12H,3-4,8H2,1H3,(H,22,28)(H,24,27)
InChIKeyCCOYXSLIRLXPRE-UHFFFAOYSA-N
XLogP3.96
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide (CID 56560758) is 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)NCc1nncn1C1CC1.
What is the InChIKey of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide?
The InChIKey is CCOYXSLIRLXPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O2S/c1-10-6-16(24-18(27)13-5-2-11(21)7-14(13)20)29-17(10)19(28)22-8-15-25-23-9-26(15)12-3-4-12/h2,5-7,9,12H,3-4,8H2,1H3,(H,22,28)(H,24,27).
What are the key properties of 5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide?
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide has a molecular weight of 433.90 g/mol, XLogP of 3.96, 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]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 56560758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).