4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one

C23H21N3OS — CID 90207399

IUPAC4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(sc4c3)CNCCC5)c(=O)c2)nc1
InChIInChI=1S/C23H21N3OS/c1-15-4-7-20(25-13-15)16-8-10-26(23(27)11-16)17-5-6-19-18-3-2-9-24-14-22(18)28-21(19)12-17/h4-8,10-13,24H,2-3,9,14H2,1H3
InChIKeyKGDKUYKNLVBYIU-UHFFFAOYSA-N
MW387.51 g/mol
LogP4.46
Rot. Bonds2

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

4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one (PubChem CID 90207399) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one.

Molecular Properties

Compound Name4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one
PubChem CID90207399
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one
SMILESCc1ccc(-c2ccn(-c3ccc4c5c(sc4c3)CNCCC5)c(=O)c2)nc1
InChIInChI=1S/C23H21N3OS/c1-15-4-7-20(25-13-15)16-8-10-26(23(27)11-16)17-5-6-19-18-3-2-9-24-14-22(18)28-21(19)12-17/h4-8,10-13,24H,2-3,9,14H2,1H3
InChIKeyKGDKUYKNLVBYIU-UHFFFAOYSA-N
XLogP4.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one?
The IUPAC name of 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one (CID 90207399) is 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one.
What is the SMILES notation for 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one?
The canonical SMILES for 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one is Cc1ccc(-c2ccn(-c3ccc4c5c(sc4c3)CNCCC5)c(=O)c2)nc1.
What is the InChIKey of 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one?
The InChIKey is KGDKUYKNLVBYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-15-4-7-20(25-13-15)16-8-10-26(23(27)11-16)17-5-6-19-18-3-2-9-24-14-22(18)28-21(19)12-17/h4-8,10-13,24H,2-3,9,14H2,1H3.
What are the key properties of 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one?
4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one has a molecular weight of 387.51 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-2-pyridinyl)-1-(2,3,4,5-tetrahydro-1H-[1]benzothiolo[2,3-c]azepin-8-yl)pyridin-2-one is sourced from PubChem (CID 90207399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).