(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one

C14H21NOS — CID 94822699

IUPAC(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CCc2sccc2[C@@H]1CC
InChIInChI=1S/C14H21NOS/c1-4-10(3)14(16)15-8-6-13-11(7-9-17-13)12(15)5-2/h7,9-10,12H,4-6,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyXXBOBSLQLJHXNH-JQWIXIFHSA-N
MW251.39 g/mol
LogP3.63
Rot. Bonds3

About (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one

(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one (PubChem CID 94822699) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one
PubChem CID94822699
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one
SMILESCC[C@H](C)C(=O)N1CCc2sccc2[C@@H]1CC
InChIInChI=1S/C14H21NOS/c1-4-10(3)14(16)15-8-6-13-11(7-9-17-13)12(15)5-2/h7,9-10,12H,4-6,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyXXBOBSLQLJHXNH-JQWIXIFHSA-N
XLogP3.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylpropan-1-one
CID 55104231
2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294015
(2S)-2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 61146658
2-(aminomethyl)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-methylbutan-1-one
CID 65227786
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-phenoxypropan-1-one
CID 86909696
2-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-thiophen-2-ylethanone
CID 115286639
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,2,3-trimethylbutan-1-one
CID 65269950
2-[[(2R)-butan-2-yl]-[2-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]amino]acetic acid
CID 124684678
2-[1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-4-methyl-1-oxopentan-2-yl]isoindole-1,3-dione
CID 55428281
1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-(methylamino)ethanone;hydrochloride
CID 119731903
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
2-(tert-butylamino)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 112723931

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one?
The IUPAC name of (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one (CID 94822699) is (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one.
What is the SMILES notation for (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one?
The canonical SMILES for (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one is CC[C@H](C)C(=O)N1CCc2sccc2[C@@H]1CC.
What is the InChIKey of (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one?
The InChIKey is XXBOBSLQLJHXNH-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H21NOS/c1-4-10(3)14(16)15-8-6-13-11(7-9-17-13)12(15)5-2/h7,9-10,12H,4-6,8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one?
(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one has a molecular weight of 251.39 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one is sourced from PubChem (CID 94822699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).