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

C19H25N5O4S2 — CID 17303198

IUPACethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C3CCCC3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C19H25N5O4S2/c1-4-28-18(27)13-10(2)14(15(20)26)30-17(13)21-12(25)9-29-19-23-22-16(24(19)3)11-7-5-6-8-11/h11H,4-9H2,1-3H3,(H2,20,26)(H,21,25)
InChIKeyOOTWGZQPHLAELS-UHFFFAOYSA-N
MW451.57 g/mol
LogP2.85
Rot. Bonds8

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

ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 17303198) has the molecular formula C19H25N5O4S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID17303198
Molecular FormulaC19H25N5O4S2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC Nameethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2nnc(C3CCCC3)n2C)sc(C(N)=O)c1C
InChIInChI=1S/C19H25N5O4S2/c1-4-28-18(27)13-10(2)14(15(20)26)30-17(13)21-12(25)9-29-19-23-22-16(24(19)3)11-7-5-6-8-11/h11H,4-9H2,1-3H3,(H2,20,26)(H,21,25)
InChIKeyOOTWGZQPHLAELS-UHFFFAOYSA-N
XLogP2.85
TPSA129.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-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 5-carbamoyl-2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19726808
ethyl 2-[[2-[(5-cyclohexyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17265045
ethyl 2-[[2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 27629516
ethyl 2-[[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-5-ethyl-4-methylthiophene-3-carboxylate
CID 8723958
ethyl 5-carbamoyl-2-[[2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19716200
methyl 5-carbamoyl-4-methyl-2-[[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 17284734
ethyl 2-[[2-[[5-cyclopropyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 19726605
diethyl 5-[[2-(1-cyclopropyltetrazol-5-yl)sulfanylacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 27096164
ethyl 5-carbamoyl-2-[[2-[[5-[(2,3-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17304736
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-acetyl-4-methyl-2-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]thiophene-3-carboxylate
CID 2630189
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-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-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 17303198) is ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2nnc(C3CCCC3)n2C)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is OOTWGZQPHLAELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S2/c1-4-28-18(27)13-10(2)14(15(20)26)30-17(13)21-12(25)9-29-19-23-22-16(24(19)3)11-7-5-6-8-11/h11H,4-9H2,1-3H3,(H2,20,26)(H,21,25).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[(5-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 2.85, 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-cyclopentyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 17303198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).