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

C23H27N5O5S2 — CID 17302108

IUPACethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OCC)cc3)n2CC)sc(C(N)=O)c1C
InChIInChI=1S/C23H27N5O5S2/c1-5-28-20(14-8-10-15(11-9-14)32-6-2)26-27-23(28)34-12-16(29)25-21-17(22(31)33-7-3)13(4)18(35-21)19(24)30/h8-11H,5-7,12H2,1-4H3,(H2,24,30)(H,25,29)
InChIKeySYZUWAUMLNSUOL-UHFFFAOYSA-N
MW517.63 g/mol
LogP3.74
Rot. Bonds11

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

ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17302108) has the molecular formula C23H27N5O5S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17302108
Molecular FormulaC23H27N5O5S2
Molecular Weight517.63 g/mol
Exact Mass517.15
IUPAC Nameethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OCC)cc3)n2CC)sc(C(N)=O)c1C
InChIInChI=1S/C23H27N5O5S2/c1-5-28-20(14-8-10-15(11-9-14)32-6-2)26-27-23(28)34-12-16(29)25-21-17(22(31)33-7-3)13(4)18(35-21)19(24)30/h8-11H,5-7,12H2,1-4H3,(H2,24,30)(H,25,29)
InChIKeySYZUWAUMLNSUOL-UHFFFAOYSA-N
XLogP3.74
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[[5-(4-bromophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19729388
ethyl 5-carbamoyl-2-[[2-[[5-(3,4-dimethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19730991
ethyl 2-[[2-[[4-ethyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19730199
ethyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[1-(4-methylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19636593
ethyl 5-carbamoyl-2-[[2-[[5-(4-chlorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19728757
propan-2-yl 5-carbamoyl-2-[[2-[[5-(4-cyclopentyloxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19642213
methyl 2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19732262
methyl 5-carbamoyl-2-[[2-[[4-ethyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304536
ethyl 5-carbamoyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19726808
methyl 2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17302126
ethyl 5-carbamoyl-4-methyl-2-[[2-[[5-(5-methylthiophen-3-yl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 19718012
ethyl 2-[[2-[[4-ethyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19730786

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17302108) is ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-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-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(-c3ccc(OCC)cc3)n2CC)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is SYZUWAUMLNSUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S2/c1-5-28-20(14-8-10-15(11-9-14)32-6-2)26-27-23(28)34-12-16(29)25-21-17(22(31)33-7-3)13(4)18(35-21)19(24)30/h8-11H,5-7,12H2,1-4H3,(H2,24,30)(H,25,29).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 517.63 g/mol, XLogP of 3.74, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[[5-(4-ethoxyphenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17302108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).