methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C12H15N5O3S2 — CID 2999701

IUPACmethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(C)c1C
InChIInChI=1S/C12H15N5O3S2/c1-5-6(2)22-9(8(5)10(19)20-3)14-7(18)4-21-12-15-11(13)16-17-12/h4H2,1-3H3,(H,14,18)(H3,13,15,16,17)
InChIKeyKEJDUTZSDBSZNA-UHFFFAOYSA-N
MW341.42 g/mol
LogP1.58
Rot. Bonds5

About methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2999701) has the molecular formula C12H15N5O3S2 and a molecular weight of 341.42 g/mol. Its IUPAC name is methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2999701
Molecular FormulaC12H15N5O3S2
Molecular Weight341.42 g/mol
Exact Mass341.06
IUPAC Namemethyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(C)c1C
InChIInChI=1S/C12H15N5O3S2/c1-5-6(2)22-9(8(5)10(19)20-3)14-7(18)4-21-12-15-11(13)16-17-12/h4H2,1-3H3,(H,14,18)(H3,13,15,16,17)
InChIKeyKEJDUTZSDBSZNA-UHFFFAOYSA-N
XLogP1.58
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2999701) is methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)CSc2n[nH]c(N)n2)sc(C)c1C.
What is the InChIKey of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KEJDUTZSDBSZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S2/c1-5-6(2)22-9(8(5)10(19)20-3)14-7(18)4-21-12-15-11(13)16-17-12/h4H2,1-3H3,(H,14,18)(H3,13,15,16,17).
What are the key properties of methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 341.42 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2999701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).