ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid

C26H28N4O6S4 — CID 86649406

IUPACethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1cc(C(=O)Nc2nc(C(=O)O)cs2)cs1.CCCc1cc(C(=O)Nc2nc(C(=O)OCC)cs2)cs1
InChIInChI=1S/C14H16N2O3S2.C12H12N2O3S2/c1-3-5-10-6-9(7-20-10)12(17)16-14-15-11(8-21-14)13(18)19-4-2;1-2-3-8-4-7(5-18-8)10(15)14-12-13-9(6-19-12)11(16)17/h6-8H,3-5H2,1-2H3,(H,15,16,17);4-6H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyRASXKCNMOWUNNA-UHFFFAOYSA-N
MW620.80 g/mol
LogP6.69
Rot. Bonds11

About ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid

ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 86649406) has the molecular formula C26H28N4O6S4 and a molecular weight of 620.80 g/mol. Its IUPAC name is ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID86649406
Molecular FormulaC26H28N4O6S4
Molecular Weight620.80 g/mol
Exact Mass620.09
IUPAC Nameethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCc1cc(C(=O)Nc2nc(C(=O)O)cs2)cs1.CCCc1cc(C(=O)Nc2nc(C(=O)OCC)cs2)cs1
InChIInChI=1S/C14H16N2O3S2.C12H12N2O3S2/c1-3-5-10-6-9(7-20-10)12(17)16-14-15-11(8-21-14)13(18)19-4-2;1-2-3-8-4-7(5-18-8)10(15)14-12-13-9(6-19-12)11(16)17/h6-8H,3-5H2,1-2H3,(H,15,16,17);4-6H,2-3H2,1H3,(H,16,17)(H,13,14,15)
InChIKeyRASXKCNMOWUNNA-UHFFFAOYSA-N
XLogP6.69
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid (CID 86649406) is ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid is CCCc1cc(C(=O)Nc2nc(C(=O)O)cs2)cs1.CCCc1cc(C(=O)Nc2nc(C(=O)OCC)cs2)cs1.
What is the InChIKey of ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RASXKCNMOWUNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2.C12H12N2O3S2/c1-3-5-10-6-9(7-20-10)12(17)16-14-15-11(8-21-14)13(18)19-4-2;1-2-3-8-4-7(5-18-8)10(15)14-12-13-9(6-19-12)11(16)17/h6-8H,3-5H2,1-2H3,(H,15,16,17);4-6H,2-3H2,1H3,(H,16,17)(H,13,14,15).
What are the key properties of ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 620.80 g/mol, XLogP of 6.69, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate;2-[(5-propylthiophene-3-carbonyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 86649406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).