methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate

C18H18ClN3O2S — CID 174152817

IUPACmethyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-n2c(=S)n(C)c3cccc(Cl)c32)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-21-15-5-3-4-13(19)16(15)22(18(21)25)12-8-6-11(7-9-12)10-14(20)17(23)24-2/h3-9,14H,10,20H2,1-2H3
InChIKeyOYJYRIHXRAPISV-UHFFFAOYSA-N
MW375.88 g/mol
LogP3.39
Rot. Bonds4

About methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate

methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate (PubChem CID 174152817) has the molecular formula C18H18ClN3O2S and a molecular weight of 375.88 g/mol. Its IUPAC name is methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate
PubChem CID174152817
Molecular FormulaC18H18ClN3O2S
Molecular Weight375.88 g/mol
Exact Mass375.08
IUPAC Namemethyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(-n2c(=S)n(C)c3cccc(Cl)c32)cc1
InChIInChI=1S/C18H18ClN3O2S/c1-21-15-5-3-4-13(19)16(15)22(18(21)25)12-8-6-11(7-9-12)10-14(20)17(23)24-2/h3-9,14H,10,20H2,1-2H3
InChIKeyOYJYRIHXRAPISV-UHFFFAOYSA-N
XLogP3.39
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-amino-3-[4-(7-chloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 164588592
methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
CID 164588581
methyl (2S)-2-amino-3-[4-(5,6-dichloro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 164588614
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-[4-[(2,6-dichlorophenyl)methylamino]phenyl]propanoate
CID 22898731
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 2-amino-3-[6-(2,6-dichlorophenyl)naphthalen-2-yl]propanoate;hydrochloride
CID 69119079

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate (CID 174152817) is methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate is COC(=O)C(N)Cc1ccc(-n2c(=S)n(C)c3cccc(Cl)c32)cc1.
What is the InChIKey of methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate?
The InChIKey is OYJYRIHXRAPISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2S/c1-21-15-5-3-4-13(19)16(15)22(18(21)25)12-8-6-11(7-9-12)10-14(20)17(23)24-2/h3-9,14H,10,20H2,1-2H3.
What are the key properties of methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate?
methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate has a molecular weight of 375.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-(7-chloro-3-methyl-2-sulfanylidenebenzimidazol-1-yl)phenyl]propanoate is sourced from PubChem (CID 174152817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).