N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

C23H20FN5O3S2 — CID 3408296

IUPACN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H20FN5O3S2/c1-32-18-6-3-2-5-17(18)29-20(13-25-22(31)19-7-4-12-33-19)27-28-23(29)34-14-21(30)26-16-10-8-15(24)9-11-16/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30)
InChIKeyQROHBMZJHORJBL-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.14
Rot. Bonds9

About N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 3408296) has the molecular formula C23H20FN5O3S2 and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
PubChem CID3408296
Molecular FormulaC23H20FN5O3S2
Molecular Weight497.58 g/mol
Exact Mass497.10
IUPAC NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccccc1-n1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H20FN5O3S2/c1-32-18-6-3-2-5-17(18)29-20(13-25-22(31)19-7-4-12-33-19)27-28-23(29)34-14-21(30)26-16-10-8-15(24)9-11-16/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30)
InChIKeyQROHBMZJHORJBL-UHFFFAOYSA-N
XLogP4.14
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide (CID 3408296) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is COc1ccccc1-n1c(CNC(=O)c2cccs2)nnc1SCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is QROHBMZJHORJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3S2/c1-32-18-6-3-2-5-17(18)29-20(13-25-22(31)19-7-4-12-33-19)27-28-23(29)34-14-21(30)26-16-10-8-15(24)9-11-16/h2-12H,13-14H2,1H3,(H,25,31)(H,26,30).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide?
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3408296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).