2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

C17H18N6O3S2 — CID 2464042

IUPAC2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCOCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
InChIInChI=1S/C17H18N6O3S2/c1-26-8-7-23-15(11-2-5-19-6-3-11)21-22-17(23)28-10-13(24)20-16-12(14(18)25)4-9-27-16/h2-6,9H,7-8,10H2,1H3,(H2,18,25)(H,20,24)
InChIKeyNGBNGRHBMIVTAK-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.88
Rot. Bonds9

About 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 2464042) has the molecular formula C17H18N6O3S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID2464042
Molecular FormulaC17H18N6O3S2
Molecular Weight418.50 g/mol
Exact Mass418.09
IUPAC Name2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCOCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1
InChIInChI=1S/C17H18N6O3S2/c1-26-8-7-23-15(11-2-5-19-6-3-11)21-22-17(23)28-10-13(24)20-16-12(14(18)25)4-9-27-16/h2-6,9H,7-8,10H2,1H3,(H2,18,25)(H,20,24)
InChIKeyNGBNGRHBMIVTAK-UHFFFAOYSA-N
XLogP1.88
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 2464042) is 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is COCCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1-c1ccncc1.
What is the InChIKey of 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is NGBNGRHBMIVTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S2/c1-26-8-7-23-15(11-2-5-19-6-3-11)21-22-17(23)28-10-13(24)20-16-12(14(18)25)4-9-27-16/h2-6,9H,7-8,10H2,1H3,(H2,18,25)(H,20,24).
What are the key properties of 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 418.50 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2464042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).