5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

C24H31N3O3S — CID 126624078

IUPAC5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCc1cc(C)c(CN2CCCc3sc(N(C)C4CCC(=O)CC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H31N3O3S/c1-14-12-15(2)25-22(29)19(14)13-27-11-5-6-20-21(23(27)30)16(3)24(31-20)26(4)17-7-9-18(28)10-8-17/h12,17H,5-11,13H2,1-4H3,(H,25,29)
InChIKeyPRQQQSBMXWDZNN-UHFFFAOYSA-N
MW441.60 g/mol
LogP3.90
Rot. Bonds4

About 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (PubChem CID 126624078) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.

Molecular Properties

Compound Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
PubChem CID126624078
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
SMILESCc1cc(C)c(CN2CCCc3sc(N(C)C4CCC(=O)CC4)c(C)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H31N3O3S/c1-14-12-15(2)25-22(29)19(14)13-27-11-5-6-20-21(23(27)30)16(3)24(31-20)26(4)17-7-9-18(28)10-8-17/h12,17H,5-11,13H2,1-4H3,(H,25,29)
InChIKeyPRQQQSBMXWDZNN-UHFFFAOYSA-N
XLogP3.90
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one with MolForge

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Related Compounds

5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[[4-[3-(2-methoxyethoxy)azetidin-1-yl]cyclohexyl]-methylamino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 126624190
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[ethyl-[4-(3-methoxyazetidin-2-yl)cyclohexyl]amino]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 130267847
2-[1-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 134587832
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 126642698
3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 139563512
2-[(1R)-1-[4-[3-(cyclopropylmethoxy)azetidin-1-yl]cyclohexyl]ethyl]-5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 126642725
tert-butyl 4-[(1R)-1-[5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-4-oxo-7,8-dihydro-6H-thieno[3,2-c]azepin-2-yl]ethyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[(1R)-1-piperidin-4-ylethyl]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 157345233
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-3,4-dihydroisoquinolin-1-one
CID 90246224
7,9-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-(oxolan-3-yloxy)-4,5-dihydro-3H-2-benzazepin-1-one
CID 123323849
2-[4-(dimethylamino)cyclohexyl]-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-9-thiophen-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 162730645
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90233565
9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 155753277

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The IUPAC name of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one (CID 126624078) is 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one.
What is the SMILES notation for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The canonical SMILES for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is Cc1cc(C)c(CN2CCCc3sc(N(C)C4CCC(=O)CC4)c(C)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
The InChIKey is PRQQQSBMXWDZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-14-12-15(2)25-22(29)19(14)13-27-11-5-6-20-21(23(27)30)16(3)24(31-20)26(4)17-7-9-18(28)10-8-17/h12,17H,5-11,13H2,1-4H3,(H,25,29).
What are the key properties of 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one?
5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one has a molecular weight of 441.60 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-2-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one is sourced from PubChem (CID 126624078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).