2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one

C21H32N2O2S — CID 126642740

IUPAC2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESCOCC1CN(C2CCC([C@@H](C)c3sc4c(c3C)C(=O)NCC4)CC2)C1
InChIInChI=1S/C21H32N2O2S/c1-13(20-14(2)19-18(26-20)8-9-22-21(19)24)16-4-6-17(7-5-16)23-10-15(11-23)12-25-3/h13,15-17H,4-12H2,1-3H3,(H,22,24)/t13-,16?,17?/m1/s1
InChIKeyWERINLBLSMFUPS-NVPAJSRCSA-N
MW376.57 g/mol
LogP3.58
Rot. Bonds5

About 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one

2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (PubChem CID 126642740) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one.

Molecular Properties

Compound Name2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
PubChem CID126642740
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC Name2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one
SMILESCOCC1CN(C2CCC([C@@H](C)c3sc4c(c3C)C(=O)NCC4)CC2)C1
InChIInChI=1S/C21H32N2O2S/c1-13(20-14(2)19-18(26-20)8-9-22-21(19)24)16-4-6-17(7-5-16)23-10-15(11-23)12-25-3/h13,15-17H,4-12H2,1-3H3,(H,22,24)/t13-,16?,17?/m1/s1
InChIKeyWERINLBLSMFUPS-NVPAJSRCSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[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-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The IUPAC name of 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one (CID 126642740) is 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one.
What is the SMILES notation for 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The canonical SMILES for 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is COCC1CN(C2CCC([C@@H](C)c3sc4c(c3C)C(=O)NCC4)CC2)C1.
What is the InChIKey of 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
The InChIKey is WERINLBLSMFUPS-NVPAJSRCSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-13(20-14(2)19-18(26-20)8-9-22-21(19)24)16-4-6-17(7-5-16)23-10-15(11-23)12-25-3/h13,15-17H,4-12H2,1-3H3,(H,22,24)/t13-,16?,17?/m1/s1.
What are the key properties of 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one?
2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one has a molecular weight of 376.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-[3-(methoxymethyl)azetidin-1-yl]cyclohexyl]ethyl]-3-methyl-6,7-dihydro-5H-thieno[3,2-c]pyridin-4-one is sourced from PubChem (CID 126642740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).