1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one

C24H22N2O2S — CID 76900737

IUPAC1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
SMILESCC1Cc2sc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc3c2CN1
InChIInChI=1S/C24H22N2O2S/c1-16-11-22-21(14-25-16)20-8-7-18(12-23(20)29-22)26-10-9-19(13-24(26)27)28-15-17-5-3-2-4-6-17/h2-10,12-13,16,25H,11,14-15H2,1H3
InChIKeyBUDHAWGSBSMPEQ-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.67
Rot. Bonds4

About 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one

1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 76900737) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
PubChem CID76900737
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
SMILESCC1Cc2sc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc3c2CN1
InChIInChI=1S/C24H22N2O2S/c1-16-11-22-21(14-25-16)20-8-7-18(12-23(20)29-22)26-10-9-19(13-24(26)27)28-15-17-5-3-2-4-6-17/h2-10,12-13,16,25H,11,14-15H2,1H3
InChIKeyBUDHAWGSBSMPEQ-UHFFFAOYSA-N
XLogP4.67
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one with MolForge

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Related Compounds

4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
CID 76901669
4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
CID 90199081
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
CID 90208398
1-(4-bromophenyl)-4-phenylmethoxypyridin-2-one
CID 59187025
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
1-(4-iodo-3-methylphenyl)-4-phenylmethoxypyridin-2-one
CID 143591111
ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833746
1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657398
1-(2-ethenyl-1,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
CID 90361198
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one;hydrochloride
CID 76901666
1-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl)-4-phenylmethoxypyridin-2-one
CID 129143878
1-(2-ethyl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 90198810

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one (CID 76900737) is 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one is CC1Cc2sc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc3c2CN1.
What is the InChIKey of 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is BUDHAWGSBSMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16-11-22-21(14-25-16)20-8-7-18(12-23(20)29-22)26-10-9-19(13-24(26)27)28-15-17-5-3-2-4-6-17/h2-10,12-13,16,25H,11,14-15H2,1H3.
What are the key properties of 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one?
1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 402.52 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 76900737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).