ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

C23H18ClN3O4S2 — CID 2163411

IUPACethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C(N)=O)c1C
InChIInChI=1S/C23H18ClN3O4S2/c1-3-31-23(30)18-11(2)19(20(25)28)33-22(18)27-21(29)13-10-15(16-8-9-17(24)32-16)26-14-7-5-4-6-12(13)14/h4-10H,3H2,1-2H3,(H2,25,28)(H,27,29)
InChIKeyVPJIIYAOGPFSMF-UHFFFAOYSA-N
MW500.00 g/mol
LogP5.51
Rot. Bonds6

About ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 2163411) has the molecular formula C23H18ClN3O4S2 and a molecular weight of 500.00 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID2163411
Molecular FormulaC23H18ClN3O4S2
Molecular Weight500.00 g/mol
Exact Mass499.04
IUPAC Nameethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C(N)=O)c1C
InChIInChI=1S/C23H18ClN3O4S2/c1-3-31-23(30)18-11(2)19(20(25)28)33-22(18)27-21(29)13-10-15(16-8-9-17(24)32-16)26-14-7-5-4-6-12(13)14/h4-10H,3H2,1-2H3,(H2,25,28)(H,27,29)
InChIKeyVPJIIYAOGPFSMF-UHFFFAOYSA-N
XLogP5.51
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.00
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate (CID 2163411) is ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is VPJIIYAOGPFSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S2/c1-3-31-23(30)18-11(2)19(20(25)28)33-22(18)27-21(29)13-10-15(16-8-9-17(24)32-16)26-14-7-5-4-6-12(13)14/h4-10H,3H2,1-2H3,(H2,25,28)(H,27,29).
What are the key properties of ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-(5-chlorothiophen-2-yl)quinoline-4-carbonyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 2163411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).