3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine

C24H26N8S — CID 18961913

IUPAC3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine
SMILESCCSc1nc2c(C)ccnc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cc(C)n2CC)cc1
InChIInChI=1S/C24H26N8S/c1-5-31-16(4)13-19(22-27-29-30-28-22)21(31)18-9-7-17(8-10-18)14-32-23-20(15(3)11-12-25-23)26-24(32)33-6-2/h7-13H,5-6,14H2,1-4H3,(H,27,28,29,30)
InChIKeyAJMRPAWRYXFYNW-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.88
Rot. Bonds7

About 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine

3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine (PubChem CID 18961913) has the molecular formula C24H26N8S and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine
PubChem CID18961913
Molecular FormulaC24H26N8S
Molecular Weight458.60 g/mol
Exact Mass458.20
IUPAC Name3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine
SMILESCCSc1nc2c(C)ccnc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cc(C)n2CC)cc1
InChIInChI=1S/C24H26N8S/c1-5-31-16(4)13-19(22-27-29-30-28-22)21(31)18-9-7-17(8-10-18)14-32-23-20(15(3)11-12-25-23)26-24(32)33-6-2/h7-13H,5-6,14H2,1-4H3,(H,27,28,29,30)
InChIKeyAJMRPAWRYXFYNW-UHFFFAOYSA-N
XLogP4.88
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-[1,5-dimethyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
CID 19759565
3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-5,7-dimethyl-2-propylimidazo[4,5-b]pyridine
CID 19759431
2-ethyl-7-methyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19889371
2-butyl-7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 19010870
3-[[4-[2-bromo-1-methyl-4-(2H-tetrazol-5-yl)pyrrol-3-yl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
CID 19759296
7-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 139664861
3-[[4-[5-bromo-1-methyl-4-(2H-tetrazol-5-yl)pyrrol-3-yl]phenyl]methyl]-7-methyl-2-propylimidazo[4,5-b]pyridine
CID 19759466
7-methyl-3-[[4-[2-methyl-5-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]-2-propylimidazo[4,5-b]pyridine;hydrochloride
CID 19759288
3-[[4-[5-chloro-1-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-5,7-dimethyl-2-propylimidazo[4,5-b]pyridine
CID 19759365
7-(4-methylphenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154422744
2-bromo-2-[4-[(2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-1-methyl-3H-pyrrole-4-carbonitrile
CID 18961922
2-ethoxy-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 15288822

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine?
The IUPAC name of 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine (CID 18961913) is 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine is CCSc1nc2c(C)ccnc2n1Cc1ccc(-c2c(-c3nn[nH]n3)cc(C)n2CC)cc1.
What is the InChIKey of 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine?
The InChIKey is AJMRPAWRYXFYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8S/c1-5-31-16(4)13-19(22-27-29-30-28-22)21(31)18-9-7-17(8-10-18)14-32-23-20(15(3)11-12-25-23)26-24(32)33-6-2/h7-13H,5-6,14H2,1-4H3,(H,27,28,29,30).
What are the key properties of 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine?
3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine has a molecular weight of 458.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-ethyl-5-methyl-3-(2H-tetrazol-5-yl)pyrrol-2-yl]phenyl]methyl]-2-ethylsulfanyl-7-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 18961913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).