3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid

C21H24ClN3O5S2 — CID 133203564

IUPAC3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O5S2/c1-30-19-9-8-16(32(28,29)25-10-2-3-11-25)12-18(19)24-21(31)23-17(13-20(26)27)14-4-6-15(22)7-5-14/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,26,27)(H2,23,24,31)
InChIKeyIJJCPNLTEWKQJV-UHFFFAOYSA-N
MW498.03 g/mol
LogP3.64
Rot. Bonds8

About 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid

3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid (PubChem CID 133203564) has the molecular formula C21H24ClN3O5S2 and a molecular weight of 498.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid
PubChem CID133203564
Molecular FormulaC21H24ClN3O5S2
Molecular Weight498.03 g/mol
Exact Mass497.08
IUPAC Name3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NC(CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClN3O5S2/c1-30-19-9-8-16(32(28,29)25-10-2-3-11-25)12-18(19)24-21(31)23-17(13-20(26)27)14-4-6-15(22)7-5-14/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,26,27)(H2,23,24,31)
InChIKeyIJJCPNLTEWKQJV-UHFFFAOYSA-N
XLogP3.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.03
LogP ≤ 53.64
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

1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92683960
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92676121
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-4-propan-2-ylbenzamide
CID 26065836
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
1-(3-methoxypropyl)-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 100567287
1-cyclohexyl-3-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)thiourea
CID 4846327
(2R)-2-(3-chlorophenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30394294

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid (CID 133203564) is 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NC(CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid?
The InChIKey is IJJCPNLTEWKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O5S2/c1-30-19-9-8-16(32(28,29)25-10-2-3-11-25)12-18(19)24-21(31)23-17(13-20(26)27)14-4-6-15(22)7-5-14/h4-9,12,17H,2-3,10-11,13H2,1H3,(H,26,27)(H2,23,24,31).
What are the key properties of 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid?
3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid has a molecular weight of 498.03 g/mol, XLogP of 3.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioylamino]propanoic acid is sourced from PubChem (CID 133203564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).