ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

C20H20FN5O4S2 — CID 17267056

IUPACethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C20H20FN5O4S2/c1-4-30-19(29)14-10(2)15(16(22)28)32-18(14)23-13(27)9-31-20-25-24-17(26(20)3)11-5-7-12(21)8-6-11/h5-8H,4,9H2,1-3H3,(H2,22,28)(H,23,27)
InChIKeyVNTYXPJOUTVJMD-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.00
Rot. Bonds8

About ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17267056) has the molecular formula C20H20FN5O4S2 and a molecular weight of 477.54 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17267056
Molecular FormulaC20H20FN5O4S2
Molecular Weight477.54 g/mol
Exact Mass477.09
IUPAC Nameethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C20H20FN5O4S2/c1-4-30-19(29)14-10(2)15(16(22)28)32-18(14)23-13(27)9-31-20-25-24-17(26(20)3)11-5-7-12(21)8-6-11/h5-8H,4,9H2,1-3H3,(H2,22,28)(H,23,27)
InChIKeyVNTYXPJOUTVJMD-UHFFFAOYSA-N
XLogP3.00
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17267056) is ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(F)cc3)n2C)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VNTYXPJOUTVJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S2/c1-4-30-19(29)14-10(2)15(16(22)28)32-18(14)23-13(27)9-31-20-25-24-17(26(20)3)11-5-7-12(21)8-6-11/h5-8H,4,9H2,1-3H3,(H2,22,28)(H,23,27).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17267056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).