2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

C25H21ClN2O4S — CID 118035141

IUPAC2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4S/c26-19-7-5-17(6-8-19)24(30)28-22(25(31)32-11-9-16-10-12-33-15-16)13-18-14-23(29)27-21-4-2-1-3-20(18)21/h1-8,10,12,14-15,22H,9,11,13H2,(H,27,29)(H,28,30)
InChIKeyLXQIRKIQUPWFNG-UHFFFAOYSA-N
MW480.97 g/mol
LogP4.37
Rot. Bonds8

About 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate

2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (PubChem CID 118035141) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
PubChem CID118035141
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate
SMILESO=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCc1ccsc1)c1ccc(Cl)cc1
InChIInChI=1S/C25H21ClN2O4S/c26-19-7-5-17(6-8-19)24(30)28-22(25(31)32-11-9-16-10-12-33-15-16)13-18-14-23(29)27-21-4-2-1-3-20(18)21/h1-8,10,12,14-15,22H,9,11,13H2,(H,27,29)(H,28,30)
InChIKeyLXQIRKIQUPWFNG-UHFFFAOYSA-N
XLogP4.37
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.97
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The IUPAC name of 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate (CID 118035141) is 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The canonical SMILES for 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)OCCc1ccsc1)c1ccc(Cl)cc1.
What is the InChIKey of 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
The InChIKey is LXQIRKIQUPWFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c26-19-7-5-17(6-8-19)24(30)28-22(25(31)32-11-9-16-10-12-33-15-16)13-18-14-23(29)27-21-4-2-1-3-20(18)21/h1-8,10,12,14-15,22H,9,11,13H2,(H,27,29)(H,28,30).
What are the key properties of 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate?
2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate has a molecular weight of 480.97 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl 2-[(4-chlorobenzoyl)amino]-3-(2-oxo-1H-quinolin-4-yl)propanoate is sourced from PubChem (CID 118035141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).