methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate

C21H20ClN3O2S — CID 19044791

IUPACmethyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCc1nc2cccnc2n1Cc1ccc2c(Cl)c(C(=O)OC)sc2c1
InChIInChI=1S/C21H20ClN3O2S/c1-3-4-7-17-24-15-6-5-10-23-20(15)25(17)12-13-8-9-14-16(11-13)28-19(18(14)22)21(26)27-2/h5-6,8-11H,3-4,7,12H2,1-2H3
InChIKeyCPIOBMFNASQBPI-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.48
Rot. Bonds6

About methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19044791) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19044791
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Namemethyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCCCCc1nc2cccnc2n1Cc1ccc2c(Cl)c(C(=O)OC)sc2c1
InChIInChI=1S/C21H20ClN3O2S/c1-3-4-7-17-24-15-6-5-10-23-20(15)25(17)12-13-8-9-14-16(11-13)28-19(18(14)22)21(26)27-2/h5-6,8-11H,3-4,7,12H2,1-2H3
InChIKeyCPIOBMFNASQBPI-UHFFFAOYSA-N
XLogP5.48
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate with MolForge

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Related Compounds

methyl 2-bromo-4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]benzoate
CID 70208197
1-[4-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-5-chloropyrrole-2-carbonitrile
CID 19759228
6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-2-(3-carboxy-2-methoxyphenyl)-3-methylquinoline-4-carboxylic acid
CID 18663762
N-(4-methoxyphenyl)-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 20867188
2-butyl-3-ethylimidazo[4,5-b]pyridine
CID 150562237
3-[(4-chlorophenyl)methyl]-2-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 117159968
3-[3-[(3-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propan-1-ol
CID 117159690
4-(3-benzylimidazo[4,5-b]pyridin-2-yl)-N-(3-methoxyphenyl)butanamide
CID 46360040
1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,5-dimethoxyphenyl)urea
CID 50788032
N-[(3-fluorophenyl)methyl]-3-[3-[(4-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
CID 122445601
3-[(4-fluorophenyl)methyl]-2-(2-methoxyethyl)imidazo[4,5-b]pyridine
CID 117159967
1-[2-(3-benzylimidazo[4,5-b]pyridin-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 46331417

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate (CID 19044791) is methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate is CCCCc1nc2cccnc2n1Cc1ccc2c(Cl)c(C(=O)OC)sc2c1.
What is the InChIKey of methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CPIOBMFNASQBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-3-4-7-17-24-15-6-5-10-23-20(15)25(17)12-13-8-9-14-16(11-13)28-19(18(14)22)21(26)27-2/h5-6,8-11H,3-4,7,12H2,1-2H3.
What are the key properties of methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 413.93 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-butylimidazo[4,5-b]pyridin-3-yl)methyl]-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19044791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).