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

C17H17N5O2S2 — CID 2530255

IUPAC2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1Cc1ccccc1
InChIInChI=1S/C17H17N5O2S2/c1-11-20-21-17(22(11)9-12-5-3-2-4-6-12)26-10-14(23)19-16-13(15(18)24)7-8-25-16/h2-8H,9-10H2,1H3,(H2,18,24)(H,19,23)
InChIKeyDKDDVQGTCDYMBJ-UHFFFAOYSA-N
MW387.49 g/mol
LogP2.53
Rot. Bonds7

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

2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 2530255) has the molecular formula C17H17N5O2S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
PubChem CID2530255
Molecular FormulaC17H17N5O2S2
Molecular Weight387.49 g/mol
Exact Mass387.08
IUPAC Name2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide
SMILESCc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1Cc1ccccc1
InChIInChI=1S/C17H17N5O2S2/c1-11-20-21-17(22(11)9-12-5-3-2-4-6-12)26-10-14(23)19-16-13(15(18)24)7-8-25-16/h2-8H,9-10H2,1H3,(H2,18,24)(H,19,23)
InChIKeyDKDDVQGTCDYMBJ-UHFFFAOYSA-N
XLogP2.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide (CID 2530255) is 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide is Cc1nnc(SCC(=O)Nc2sccc2C(N)=O)n1Cc1ccccc1.
What is the InChIKey of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is DKDDVQGTCDYMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2S2/c1-11-20-21-17(22(11)9-12-5-3-2-4-6-12)26-10-14(23)19-16-13(15(18)24)7-8-25-16/h2-8H,9-10H2,1H3,(H2,18,24)(H,19,23).
What are the key properties of 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 387.49 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 2530255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).