4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one

C21H23NO2S — CID 8999601

IUPAC4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCC[C@H]1c2ccsc2CCN1Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H23NO2S/c1-4-18-16-6-8-25-20(16)5-7-22(18)12-15-11-21(23)24-19-10-14(3)13(2)9-17(15)19/h6,8-11,18H,4-5,7,12H2,1-3H3/t18-/m0/s1
InChIKeyCVMZMVNLTCTHKO-SFHVURJKSA-N
MW353.49 g/mol
LogP4.98
Rot. Bonds3

About 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one

4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 8999601) has the molecular formula C21H23NO2S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID8999601
Molecular FormulaC21H23NO2S
Molecular Weight353.49 g/mol
Exact Mass353.14
IUPAC Name4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCC[C@H]1c2ccsc2CCN1Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C21H23NO2S/c1-4-18-16-6-8-25-20(16)5-7-22(18)12-15-11-21(23)24-19-10-14(3)13(2)9-17(15)19/h6,8-11,18H,4-5,7,12H2,1-3H3/t18-/m0/s1
InChIKeyCVMZMVNLTCTHKO-SFHVURJKSA-N
XLogP4.98
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7,8-dimethyl-4-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]chromen-2-one
CID 9000341
4-[[(4R)-4-cyclopropyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-7-hydroxychromen-2-one
CID 9002494
4-[[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 8833523
2-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(5-ethyl-4-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 31404350
6,7-dimethyl-4-[[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 50983259
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
methyl (2S)-1-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperidine-2-carboxylate
CID 34923696
4-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]benzamide
CID 31315480
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
3'-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 78539491
2-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 146134856
6,7-dimethyl-4-[(3-phenylpyrrolidin-1-yl)methyl]chromen-2-one
CID 71881985

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one (CID 8999601) is 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one is CC[C@H]1c2ccsc2CCN1Cc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is CVMZMVNLTCTHKO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO2S/c1-4-18-16-6-8-25-20(16)5-7-22(18)12-15-11-21(23)24-19-10-14(3)13(2)9-17(15)19/h6,8-11,18H,4-5,7,12H2,1-3H3/t18-/m0/s1.
What are the key properties of 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 353.49 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 8999601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).