2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

C24H24F3N3O3S2 — CID 139507299

IUPAC2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCCn1c(C(F)(F)F)cc2nc(-c3sc4cc(C5CC5)ccc4c3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C24H24F3N3O3S2/c1-4-10-30-18(24(25,26)27)12-16-19(23(30)31)29(3)22(28-16)20-21(35(32,33)5-2)15-9-8-14(13-6-7-13)11-17(15)34-20/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyNCMVWOUUVRNMQG-UHFFFAOYSA-N
MW523.60 g/mol
LogP5.72
Rot. Bonds6

About 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one

2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (PubChem CID 139507299) has the molecular formula C24H24F3N3O3S2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
PubChem CID139507299
Molecular FormulaC24H24F3N3O3S2
Molecular Weight523.60 g/mol
Exact Mass523.12
IUPAC Name2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
SMILESCCCn1c(C(F)(F)F)cc2nc(-c3sc4cc(C5CC5)ccc4c3S(=O)(=O)CC)n(C)c2c1=O
InChIInChI=1S/C24H24F3N3O3S2/c1-4-10-30-18(24(25,26)27)12-16-19(23(30)31)29(3)22(28-16)20-21(35(32,33)5-2)15-9-8-14(13-6-7-13)11-17(15)34-20/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyNCMVWOUUVRNMQG-UHFFFAOYSA-N
XLogP5.72
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-amino-2-oxoethyl)-1,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxamide
CID 69920986
3,5-Dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxamide
CID 69921092
N-(2-aminoprop-2-enyl)-3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxamide
CID 69921145
1,5-Dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxamide
CID 69921299
N-(2-amino-2-oxoethyl)-3,5-dimethyl-2-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]imidazole-4-carboxamide
CID 70922906
2-(2-Ethylsulfonyl-4-pyrimidin-2-ylphenyl)-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118865290
2-[2-Ethylsulfinyl-4-[4-(trifluoromethyl)phenyl]phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900948
2-[4-(4-Chlorophenyl)-2-ethylsulfonylphenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900961
2-[2-Ethylsulfonyl-4-(trifluoromethyl)phenyl]-3,5-dimethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900965
5-Ethyl-2-(3-ethylsulfanylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122537287
5-Ethyl-2-(3-ethylsulfonylnaphthalen-2-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122537288
2-[5-(4-Chlorophenyl)-3-ethylsulfanylthiophen-2-yl]-5-ethyl-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 122648427

Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The IUPAC name of 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one (CID 139507299) is 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one.
What is the SMILES notation for 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The canonical SMILES for 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is CCCn1c(C(F)(F)F)cc2nc(-c3sc4cc(C5CC5)ccc4c3S(=O)(=O)CC)n(C)c2c1=O.
What is the InChIKey of 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
The InChIKey is NCMVWOUUVRNMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O3S2/c1-4-10-30-18(24(25,26)27)12-16-19(23(30)31)29(3)22(28-16)20-21(35(32,33)5-2)15-9-8-14(13-6-7-13)11-17(15)34-20/h8-9,11-13H,4-7,10H2,1-3H3.
What are the key properties of 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one?
2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one has a molecular weight of 523.60 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopropyl-3-ethylsulfonyl-1-benzothiophen-2-yl)-3-methyl-5-propyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one is sourced from PubChem (CID 139507299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).