4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one

C24H22N2O2S — CID 76901669

IUPAC4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
SMILESO=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c(sc2c1)CCNCC3
InChIInChI=1S/C24H22N2O2S/c27-24-15-19(28-16-17-4-2-1-3-5-17)10-13-26(24)18-6-7-20-21-8-11-25-12-9-22(21)29-23(20)14-18/h1-7,10,13-15,25H,8-9,11-12,16H2
InChIKeyKFNLNKCAQMWMAE-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.32
Rot. Bonds4

About 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one

4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one (PubChem CID 76901669) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one.

Molecular Properties

Compound Name4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
PubChem CID76901669
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
SMILESO=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c(sc2c1)CCNCC3
InChIInChI=1S/C24H22N2O2S/c27-24-15-19(28-16-17-4-2-1-3-5-17)10-13-26(24)18-6-7-20-21-8-11-25-12-9-22(21)29-23(20)14-18/h1-7,10,13-15,25H,8-9,11-12,16H2
InChIKeyKFNLNKCAQMWMAE-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one with MolForge

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Related Compounds

4-phenylmethoxy-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
CID 90199081
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-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 76900737
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
CID 90208398
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-9-yl)pyridin-2-one
CID 90198832
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-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;hydrochloride
CID 68657398
ethane;1-[5-(ethoxymethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one
CID 143833746
4-[(5-fluoro-2-pyridinyl)methoxy]-1-(1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-8-yl)pyridin-2-one;hydrochloride
CID 90198680
1-(2-ethyl-3,4-dihydro-1H-[1]benzofuro[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 90198810
1-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl)-4-phenylmethoxypyridin-2-one
CID 129143878

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one?
The IUPAC name of 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one (CID 76901669) is 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one.
What is the SMILES notation for 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one?
The canonical SMILES for 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one is O=c1cc(OCc2ccccc2)ccn1-c1ccc2c3c(sc2c1)CCNCC3.
What is the InChIKey of 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one?
The InChIKey is KFNLNKCAQMWMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c27-24-15-19(28-16-17-4-2-1-3-5-17)10-13-26(24)18-6-7-20-21-8-11-25-12-9-22(21)29-23(20)14-18/h1-7,10,13-15,25H,8-9,11-12,16H2.
What are the key properties of 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one?
4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one has a molecular weight of 402.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one is sourced from PubChem (CID 76901669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).