2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid

C27H22BrClN2O3S — CID 142451295

IUPAC2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(SCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C27H22BrClN2O3S/c1-16-25(20-13-18(28)11-12-22(20)31-26(16)17-7-3-2-4-8-17)27(34)30-14-23(35-15-24(32)33)19-9-5-6-10-21(19)29/h2-13,23H,14-15H2,1H3,(H,30,34)(H,32,33)
InChIKeyZXIWBUUBMSPRTP-UHFFFAOYSA-N
MW569.91 g/mol
LogP6.92
Rot. Bonds8

About 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid

2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid (PubChem CID 142451295) has the molecular formula C27H22BrClN2O3S and a molecular weight of 569.91 g/mol. Its IUPAC name is 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid
PubChem CID142451295
Molecular FormulaC27H22BrClN2O3S
Molecular Weight569.91 g/mol
Exact Mass568.02
IUPAC Name2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid
SMILESCc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(SCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C27H22BrClN2O3S/c1-16-25(20-13-18(28)11-12-22(20)31-26(16)17-7-3-2-4-8-17)27(34)30-14-23(35-15-24(32)33)19-9-5-6-10-21(19)29/h2-13,23H,14-15H2,1H3,(H,30,34)(H,32,33)
InChIKeyZXIWBUUBMSPRTP-UHFFFAOYSA-N
XLogP6.92
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.91
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid (CID 142451295) is 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid is Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(SCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid?
The InChIKey is ZXIWBUUBMSPRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN2O3S/c1-16-25(20-13-18(28)11-12-22(20)31-26(16)17-7-3-2-4-8-17)27(34)30-14-23(35-15-24(32)33)19-9-5-6-10-21(19)29/h2-13,23H,14-15H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid?
2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid has a molecular weight of 569.91 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-1-(2-chlorophenyl)ethyl]sulfanylacetic acid is sourced from PubChem (CID 142451295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).