2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C12H14N6O2S2 — CID 3464815

IUPAC2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CCC2
InChIInChI=1S/C12H14N6O2S2/c13-9(20)8-5-2-1-3-6(5)22-10(8)15-7(19)4-21-12-16-11(14)17-18-12/h1-4H2,(H2,13,20)(H,15,19)(H3,14,16,17,18)
InChIKeyYEKRYCSRQNIKKZ-UHFFFAOYSA-N
MW338.42 g/mol
LogP0.77
Rot. Bonds5

About 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 3464815) has the molecular formula C12H14N6O2S2 and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID3464815
Molecular FormulaC12H14N6O2S2
Molecular Weight338.42 g/mol
Exact Mass338.06
IUPAC Name2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CCC2
InChIInChI=1S/C12H14N6O2S2/c13-9(20)8-5-2-1-3-6(5)22-10(8)15-7(19)4-21-12-16-11(14)17-18-12/h1-4H2,(H2,13,20)(H,15,19)(H3,14,16,17,18)
InChIKeyYEKRYCSRQNIKKZ-UHFFFAOYSA-N
XLogP0.77
TPSA139.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 3464815) is 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc2c1CCC2.
What is the InChIKey of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is YEKRYCSRQNIKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S2/c13-9(20)8-5-2-1-3-6(5)22-10(8)15-7(19)4-21-12-16-11(14)17-18-12/h1-4H2,(H2,13,20)(H,15,19)(H3,14,16,17,18).
What are the key properties of 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 3464815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).