1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one

C24H21ClN2O2S — CID 90208398

IUPAC1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
SMILESO=c1cc(OCc2ccccc2)ccn1-c1ccc2sc3c(c2c1)CN(Cl)CCC3
InChIInChI=1S/C24H21ClN2O2S/c25-26-11-4-7-22-21(15-26)20-13-18(8-9-23(20)30-22)27-12-10-19(14-24(27)28)29-16-17-5-2-1-3-6-17/h1-3,5-6,8-10,12-14H,4,7,11,15-16H2
InChIKeyVCDUGXIYSNSISP-UHFFFAOYSA-N
MW436.96 g/mol
LogP5.53
Rot. Bonds4

About 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one

1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 90208398) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
PubChem CID90208398
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one
SMILESO=c1cc(OCc2ccccc2)ccn1-c1ccc2sc3c(c2c1)CN(Cl)CCC3
InChIInChI=1S/C24H21ClN2O2S/c25-26-11-4-7-22-21(15-26)20-13-18(8-9-23(20)30-22)27-12-10-19(14-24(27)28)29-16-17-5-2-1-3-6-17/h1-3,5-6,8-10,12-14H,4,7,11,15-16H2
InChIKeyVCDUGXIYSNSISP-UHFFFAOYSA-N
XLogP5.53
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.96
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
tert-butyl 8-(2-oxo-4-phenylmethoxy-1-pyridinyl)-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721576
4-phenylmethoxy-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-d]azepin-8-yl)pyridin-2-one
CID 76901669
1-(3-methyl-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-c]pyridin-7-yl)-4-phenylmethoxypyridin-2-one
CID 76900737
7-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-1,3,4,5-tetrahydro-[1]benzothiolo[2,3-c]azepine-2-carboxylic acid
CID 90198723
1-(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-6-yl)-4-phenylmethoxypyridin-2-one
CID 129143878
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
tert-butyl 8-[4-[(5-fluoro-2-pyridinyl)methoxy]-2-oxo-1-pyridinyl]-3,4-dihydro-1H-[1]benzothiolo[3,2-c]pyridine-2-carboxylate
CID 86721578
1-(4-bromophenyl)-4-phenylmethoxypyridin-2-one
CID 59187025
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzofuro[3,2-c]azepin-9-yl)-4-[(5-fluoro-2-pyridinyl)methoxy]pyridin-2-one
CID 90208378
1-[5-methyl-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-7-yl]-4-phenylmethoxypyridin-2-one;dihydrochloride
CID 68657490
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-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one (CID 90208398) is 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one is O=c1cc(OCc2ccccc2)ccn1-c1ccc2sc3c(c2c1)CN(Cl)CCC3.
What is the InChIKey of 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is VCDUGXIYSNSISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2S/c25-26-11-4-7-22-21(15-26)20-13-18(8-9-23(20)30-22)27-12-10-19(14-24(27)28)29-16-17-5-2-1-3-6-17/h1-3,5-6,8-10,12-14H,4,7,11,15-16H2.
What are the key properties of 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one?
1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 436.96 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-1,3,4,5-tetrahydro-[1]benzothiolo[3,2-c]azepin-9-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 90208398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).