2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

C25H35N3O2S — CID 126623933

IUPAC2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCOc1nc(C)cc(C)c1CN1CCc2sc([C@H](C)C3CCC(N)CC3)c(C)c2C1=O
InChIInChI=1S/C25H35N3O2S/c1-14-12-15(2)27-24(30-5)20(14)13-28-11-10-21-22(25(28)29)17(4)23(31-21)16(3)18-6-8-19(26)9-7-18/h12,16,18-19H,6-11,13,26H2,1-5H3/t16-,18?,19?/m1/s1
InChIKeyBKDLHGGJIAMUNS-IPJUCJBFSA-N
MW441.64 g/mol
LogP4.90
Rot. Bonds5

About 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one

2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (PubChem CID 126623933) has the molecular formula C25H35N3O2S and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
PubChem CID126623933
Molecular FormulaC25H35N3O2S
Molecular Weight441.64 g/mol
Exact Mass441.24
IUPAC Name2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one
SMILESCOc1nc(C)cc(C)c1CN1CCc2sc([C@H](C)C3CCC(N)CC3)c(C)c2C1=O
InChIInChI=1S/C25H35N3O2S/c1-14-12-15(2)27-24(30-5)20(14)13-28-11-10-21-22(25(28)29)17(4)23(31-21)16(3)18-6-8-19(26)9-7-18/h12,16,18-19H,6-11,13,26H2,1-5H3/t16-,18?,19?/m1/s1
InChIKeyBKDLHGGJIAMUNS-IPJUCJBFSA-N
XLogP4.90
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.64
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one (CID 126623933) is 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is COc1nc(C)cc(C)c1CN1CCc2sc([C@H](C)C3CCC(N)CC3)c(C)c2C1=O.
What is the InChIKey of 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
The InChIKey is BKDLHGGJIAMUNS-IPJUCJBFSA-N. The full InChI is InChI=1S/C25H35N3O2S/c1-14-12-15(2)27-24(30-5)20(14)13-28-11-10-21-22(25(28)29)17(4)23(31-21)16(3)18-6-8-19(26)9-7-18/h12,16,18-19H,6-11,13,26H2,1-5H3/t16-,18?,19?/m1/s1.
What are the key properties of 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one?
2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one has a molecular weight of 441.64 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(4-aminocyclohexyl)ethyl]-5-[(2-methoxy-4,6-dimethyl-3-pyridinyl)methyl]-3-methyl-6,7-dihydrothieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126623933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).