methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate

C17H15ClN2O3S — CID 137368659

IUPACmethyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate
SMILESCOC(=O)Cn1cc2c(-c3ccc(OC)cc3Cl)cccn2c1=S
InChIInChI=1S/C17H15ClN2O3S/c1-22-11-5-6-12(14(18)8-11)13-4-3-7-20-15(13)9-19(17(20)24)10-16(21)23-2/h3-9H,10H2,1-2H3
InChIKeyDPVTWPIXUDGMNK-UHFFFAOYSA-N
MW362.84 g/mol
LogP3.97
Rot. Bonds4

About methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate

methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate (PubChem CID 137368659) has the molecular formula C17H15ClN2O3S and a molecular weight of 362.84 g/mol. Its IUPAC name is methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate
PubChem CID137368659
Molecular FormulaC17H15ClN2O3S
Molecular Weight362.84 g/mol
Exact Mass362.05
IUPAC Namemethyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate
SMILESCOC(=O)Cn1cc2c(-c3ccc(OC)cc3Cl)cccn2c1=S
InChIInChI=1S/C17H15ClN2O3S/c1-22-11-5-6-12(14(18)8-11)13-4-3-7-20-15(13)9-19(17(20)24)10-16(21)23-2/h3-9H,10H2,1-2H3
InChIKeyDPVTWPIXUDGMNK-UHFFFAOYSA-N
XLogP3.97
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate (CID 137368659) is methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate is COC(=O)Cn1cc2c(-c3ccc(OC)cc3Cl)cccn2c1=S.
What is the InChIKey of methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate?
The InChIKey is DPVTWPIXUDGMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3S/c1-22-11-5-6-12(14(18)8-11)13-4-3-7-20-15(13)9-19(17(20)24)10-16(21)23-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate?
methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate has a molecular weight of 362.84 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(2-chloro-4-methoxyphenyl)-3-sulfanylideneimidazo[1,5-a]pyridin-2-yl]acetate is sourced from PubChem (CID 137368659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).