(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid

C22H20ClN3O3S2 — CID 100570419

IUPAC(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClN3O3S2/c1-29-16-5-2-4-14(12-16)19(13-20(27)28)26-22(30)25-18-6-3-11-24-21(18)31-17-9-7-15(23)8-10-17/h2-12,19H,13H2,1H3,(H,27,28)(H2,25,26,30)/t19-/m0/s1
InChIKeyLRTPPIHUESLXOX-IBGZPJMESA-N
MW474.01 g/mol
LogP5.40
Rot. Bonds8

About (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid

(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid (PubChem CID 100570419) has the molecular formula C22H20ClN3O3S2 and a molecular weight of 474.01 g/mol. Its IUPAC name is (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
PubChem CID100570419
Molecular FormulaC22H20ClN3O3S2
Molecular Weight474.01 g/mol
Exact Mass473.06
IUPAC Name(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc([C@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H20ClN3O3S2/c1-29-16-5-2-4-14(12-16)19(13-20(27)28)26-22(30)25-18-6-3-11-24-21(18)31-17-9-7-15(23)8-10-17/h2-12,19H,13H2,1H3,(H,27,28)(H2,25,26,30)/t19-/m0/s1
InChIKeyLRTPPIHUESLXOX-IBGZPJMESA-N
XLogP5.40
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.01
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[(2-methoxyphenyl)methyl]thiourea
CID 100563212
(3S)-3-(3-methoxyphenyl)-3-[(4-thiophen-2-ylpyrimidin-2-yl)carbamothioylamino]propanoic acid
CID 100569952
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
3-(3-chlorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203238
3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 133203213
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpyridine-3-carboxamide
CID 30892362
(3S)-3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]-3-(3-methoxyphenyl)propanoic acid
CID 71269358
(3S)-3-(2,4-dichlorophenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 100569069
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
CID 100570355
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570329

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid (CID 100570419) is (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid is COc1cccc([C@H](CC(=O)O)NC(=S)Nc2cccnc2Sc2ccc(Cl)cc2)c1.
What is the InChIKey of (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is LRTPPIHUESLXOX-IBGZPJMESA-N. The full InChI is InChI=1S/C22H20ClN3O3S2/c1-29-16-5-2-4-14(12-16)19(13-20(27)28)26-22(30)25-18-6-3-11-24-21(18)31-17-9-7-15(23)8-10-17/h2-12,19H,13H2,1H3,(H,27,28)(H2,25,26,30)/t19-/m0/s1.
What are the key properties of (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid?
(3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 474.01 g/mol, XLogP of 5.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]carbamothioylamino]-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 100570419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).