3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one

C23H32N2OS — CID 139563512

IUPAC3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CN2CCc3sc([C@H](C)C4CCCCC4)c(C)c32)c(=O)[nH]1
InChIInChI=1S/C23H32N2OS/c1-14-12-15(2)24-23(26)19(14)13-25-11-10-20-21(25)17(4)22(27-20)16(3)18-8-6-5-7-9-18/h12,16,18H,5-11,13H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyZOEDHTQUDWTKII-MRXNPFEDSA-N
MW384.59 g/mol
LogP5.61
Rot. Bonds4

About 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 139563512) has the molecular formula C23H32N2OS and a molecular weight of 384.59 g/mol. Its IUPAC name is 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID139563512
Molecular FormulaC23H32N2OS
Molecular Weight384.59 g/mol
Exact Mass384.22
IUPAC Name3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CN2CCc3sc([C@H](C)C4CCCCC4)c(C)c32)c(=O)[nH]1
InChIInChI=1S/C23H32N2OS/c1-14-12-15(2)24-23(26)19(14)13-25-11-10-20-21(25)17(4)22(27-20)16(3)18-8-6-5-7-9-18/h12,16,18H,5-11,13H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyZOEDHTQUDWTKII-MRXNPFEDSA-N
XLogP5.61
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.59
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

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
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
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-[methyl-(4-oxocyclohexyl)amino]-7,8-dihydro-6H-thieno[3,2-c]azepin-4-one
CID 126624078
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
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
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-3,4-dihydroisoquinolin-1-one
CID 90246224
5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-2-[1-[4-(3-pyrrolidin-1-ylazetidin-1-yl)cyclohexyl]ethyl]-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 139556710
2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-8-methyl-5-(2-methyltetrazol-5-yl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 135161461
4,6-dimethyl-3-(2-methylpropyl)-1H-pyridin-2-one
CID 163379410
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
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[fluoro-[1-(2-hydroxyacetyl)piperidin-4-yl]methyl]-3,4-dihydroisoquinolin-1-one;ethane
CID 159972453

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 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) is 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CN2CCc3sc([C@H](C)C4CCCCC4)c(C)c32)c(=O)[nH]1.
What is the InChIKey of 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is ZOEDHTQUDWTKII-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H32N2OS/c1-14-12-15(2)24-23(26)19(14)13-25-11-10-20-21(25)17(4)22(27-20)16(3)18-8-6-5-7-9-18/h12,16,18H,5-11,13H2,1-4H3,(H,24,26)/t16-/m1/s1.
What are the key properties of 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 384.59 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-1-cyclohexylethyl]-3-methyl-5,6-dihydrothieno[3,2-b]pyrrol-4-yl]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 139563512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).