[4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate

C28H22ClN2O5S- — CID 174540695

IUPAC[4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate
SMILESO=C(NC(Cc1ccc2nc(C=Cc3ccccc3)ccc2c1)C(=O)O)c1ccc(CS(=O)[O-])cc1Cl
InChIInChI=1S/C28H23ClN2O5S/c29-24-15-20(17-37(35)36)7-12-23(24)27(32)31-26(28(33)34)16-19-8-13-25-21(14-19)9-11-22(30-25)10-6-18-4-2-1-3-5-18/h1-15,26H,16-17H2,(H,31,32)(H,33,34)(H,35,36)/p-1
InChIKeyAITRGQZWUGSOBZ-UHFFFAOYSA-M
MW534.01 g/mol
LogP4.86
Rot. Bonds9

About [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate

[4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate (PubChem CID 174540695) has the molecular formula C28H22ClN2O5S- and a molecular weight of 534.01 g/mol. Its IUPAC name is [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate
PubChem CID174540695
Molecular FormulaC28H22ClN2O5S-
Molecular Weight534.01 g/mol
Exact Mass533.09
IUPAC Name[4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate
SMILESO=C(NC(Cc1ccc2nc(C=Cc3ccccc3)ccc2c1)C(=O)O)c1ccc(CS(=O)[O-])cc1Cl
InChIInChI=1S/C28H23ClN2O5S/c29-24-15-20(17-37(35)36)7-12-23(24)27(32)31-26(28(33)34)16-19-8-13-25-21(14-19)9-11-22(30-25)10-6-18-4-2-1-3-5-18/h1-15,26H,16-17H2,(H,31,32)(H,33,34)(H,35,36)/p-1
InChIKeyAITRGQZWUGSOBZ-UHFFFAOYSA-M
XLogP4.86
TPSA119.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.01
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
(2S)-2-benzamido-3-naphthalen-2-ylpropanoic acid
CID 18652421
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
CID 11431805
(2R)-2-[[4-[(E)-2-[4-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]phenyl]ethenyl]benzoyl]amino]-3-phenylpropanoic acid
CID 91827493
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
CID 141449215
3-benzamido-2-[[2-chloro-4-[[(3,5-dihydroxybenzoyl)amino]methyl]benzoyl]amino]propanoic acid
CID 22661316
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
3-[2-(4-chlorophenoxy)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 69119510
tert-butyl 2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoate
CID 68593670
2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
acetyl chloride;2-[(2-methylbenzoyl)amino]-3-phenylpropanoic acid
CID 174997492

Frequently Asked Questions

What is the IUPAC name of [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate?
The IUPAC name of [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate (CID 174540695) is [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate.
What is the SMILES notation for [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate?
The canonical SMILES for [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate is O=C(NC(Cc1ccc2nc(C=Cc3ccccc3)ccc2c1)C(=O)O)c1ccc(CS(=O)[O-])cc1Cl.
What is the InChIKey of [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate?
The InChIKey is AITRGQZWUGSOBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClN2O5S/c29-24-15-20(17-37(35)36)7-12-23(24)27(32)31-26(28(33)34)16-19-8-13-25-21(14-19)9-11-22(30-25)10-6-18-4-2-1-3-5-18/h1-15,26H,16-17H2,(H,31,32)(H,33,34)(H,35,36)/p-1.
What are the key properties of [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate?
[4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate has a molecular weight of 534.01 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-carboxy-2-[2-(2-phenylethenyl)quinolin-6-yl]ethyl]carbamoyl]-3-chlorophenyl]methanesulfinate is sourced from PubChem (CID 174540695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).