ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C20H20N4O6S3 — CID 4231282

IUPACethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)s2)nc1C
InChIInChI=1S/C20H20N4O6S3/c1-5-29-17(27)13-9(3)21-19(32-13)23-15(25)11-7-8-12(31-11)16(26)24-20-22-10(4)14(33-20)18(28)30-6-2/h7-8H,5-6H2,1-4H3,(H,21,23,25)(H,22,24,26)
InChIKeyIKYWBWSRPIRVMT-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.14
Rot. Bonds8

About ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4231282) has the molecular formula C20H20N4O6S3 and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4231282
Molecular FormulaC20H20N4O6S3
Molecular Weight508.60 g/mol
Exact Mass508.05
IUPAC Nameethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)s2)nc1C
InChIInChI=1S/C20H20N4O6S3/c1-5-29-17(27)13-9(3)21-19(32-13)23-15(25)11-7-8-12(31-11)16(26)24-20-22-10(4)14(33-20)18(28)30-6-2/h7-8H,5-6H2,1-4H3,(H,21,23,25)(H,22,24,26)
InChIKeyIKYWBWSRPIRVMT-UHFFFAOYSA-N
XLogP4.14
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 4231282) is ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C(=O)Nc3nc(C)c(C(=O)OCC)s3)s2)nc1C.
What is the InChIKey of ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is IKYWBWSRPIRVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S3/c1-5-29-17(27)13-9(3)21-19(32-13)23-15(25)11-7-8-12(31-11)16(26)24-20-22-10(4)14(33-20)18(28)30-6-2/h7-8H,5-6H2,1-4H3,(H,21,23,25)(H,22,24,26).
What are the key properties of ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4231282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).