N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide

C30H31ClN4O5S — CID 70312593

IUPACN-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(OC)C(=O)N2C(C)CCC2C(=O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)cc1OC
InChIInChI=1S/C30H31ClN4O5S/c1-18-10-12-22(35(18)29(37)27(40-4)19-11-13-23(38-2)24(16-19)39-3)28(36)33-30-32-21(25-14-15-26(31)41-25)17-34(30)20-8-6-5-7-9-20/h5-9,11,13-18,22,27H,10,12H2,1-4H3,(H,32,33,36)
InChIKeyRLJMHOLWIDUVKJ-UHFFFAOYSA-N
MW595.12 g/mol
LogP5.98
Rot. Bonds9

About N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide

N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 70312593) has the molecular formula C30H31ClN4O5S and a molecular weight of 595.12 g/mol. Its IUPAC name is N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID70312593
Molecular FormulaC30H31ClN4O5S
Molecular Weight595.12 g/mol
Exact Mass594.17
IUPAC NameN-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C(OC)C(=O)N2C(C)CCC2C(=O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)cc1OC
InChIInChI=1S/C30H31ClN4O5S/c1-18-10-12-22(35(18)29(37)27(40-4)19-11-13-23(38-2)24(16-19)39-3)28(36)33-30-32-21(25-14-15-26(31)41-25)17-34(30)20-8-6-5-7-9-20/h5-9,11,13-18,22,27H,10,12H2,1-4H3,(H,32,33,36)
InChIKeyRLJMHOLWIDUVKJ-UHFFFAOYSA-N
XLogP5.98
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.12
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide (CID 70312593) is N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide is COc1ccc(C(OC)C(=O)N2C(C)CCC2C(=O)Nc2nc(-c3ccc(Cl)s3)cn2-c2ccccc2)cc1OC.
What is the InChIKey of N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is RLJMHOLWIDUVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O5S/c1-18-10-12-22(35(18)29(37)27(40-4)19-11-13-23(38-2)24(16-19)39-3)28(36)33-30-32-21(25-14-15-26(31)41-25)17-34(30)20-8-6-5-7-9-20/h5-9,11,13-18,22,27H,10,12H2,1-4H3,(H,32,33,36).
What are the key properties of N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide?
N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 595.12 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-chlorothiophen-2-yl)-1-phenylimidazol-2-yl]-1-[2-(3,4-dimethoxyphenyl)-2-methoxyacetyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70312593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).