2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H15F3N6O2S2 — CID 2433425

IUPAC2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2N)sc2c1CCCC2
InChIInChI=1S/C14H15F3N6O2S2/c15-14(16,17)12-21-22-13(23(12)19)26-5-8(24)20-11-9(10(18)25)6-3-1-2-4-7(6)27-11/h1-5,19H2,(H2,18,25)(H,20,24)
InChIKeyUFQUGIAWJIBKEN-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.78
Rot. Bonds5

About 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2433425) has the molecular formula C14H15F3N6O2S2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2433425
Molecular FormulaC14H15F3N6O2S2
Molecular Weight420.44 g/mol
Exact Mass420.07
IUPAC Name2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2N)sc2c1CCCC2
InChIInChI=1S/C14H15F3N6O2S2/c15-14(16,17)12-21-22-13(23(12)19)26-5-8(24)20-11-9(10(18)25)6-3-1-2-4-7(6)27-11/h1-5,19H2,(H2,18,25)(H,20,24)
InChIKeyUFQUGIAWJIBKEN-UHFFFAOYSA-N
XLogP1.78
TPSA128.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2433425) is 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)CSc2nnc(C(F)(F)F)n2N)sc2c1CCCC2.
What is the InChIKey of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UFQUGIAWJIBKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O2S2/c15-14(16,17)12-21-22-13(23(12)19)26-5-8(24)20-11-9(10(18)25)6-3-1-2-4-7(6)27-11/h1-5,19H2,(H2,18,25)(H,20,24).
What are the key properties of 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2433425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).