ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate

C13H12ClNO3S2 — CID 887645

IUPACethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClNO3S2/c1-3-18-13(17)8-6-7(2)19-12(8)15-11(16)9-4-5-10(14)20-9/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyOLRFBAWAKDHQAP-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.20
Rot. Bonds4

About ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate

ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate (PubChem CID 887645) has the molecular formula C13H12ClNO3S2 and a molecular weight of 329.83 g/mol. Its IUPAC name is ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
PubChem CID887645
Molecular FormulaC13H12ClNO3S2
Molecular Weight329.83 g/mol
Exact Mass328.99
IUPAC Nameethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClNO3S2/c1-3-18-13(17)8-6-7(2)19-12(8)15-11(16)9-4-5-10(14)20-9/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyOLRFBAWAKDHQAP-UHFFFAOYSA-N
XLogP4.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate (CID 887645) is ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)c1ccc(Cl)s1.
What is the InChIKey of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
The InChIKey is OLRFBAWAKDHQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3S2/c1-3-18-13(17)8-6-7(2)19-12(8)15-11(16)9-4-5-10(14)20-9/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate?
ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate has a molecular weight of 329.83 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chlorothiophene-2-carbonyl)amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 887645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).