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

C14H21NO4S2 — CID 122137671

IUPACmethyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate
SMILESCCC1c2ccsc2CCN1S(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C14H21NO4S2/c1-4-12-11-6-8-20-13(11)5-7-15(12)21(17,18)9-10(2)14(16)19-3/h6,8,10,12H,4-5,7,9H2,1-3H3
InChIKeyLFLMOSBUVJDCOV-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.20
Rot. Bonds5

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

methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate (PubChem CID 122137671) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate
PubChem CID122137671
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Namemethyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate
SMILESCCC1c2ccsc2CCN1S(=O)(=O)CC(C)C(=O)OC
InChIInChI=1S/C14H21NO4S2/c1-4-12-11-6-8-20-13(11)5-7-15(12)21(17,18)9-10(2)14(16)19-3/h6,8,10,12H,4-5,7,9H2,1-3H3
InChIKeyLFLMOSBUVJDCOV-UHFFFAOYSA-N
XLogP2.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate with MolForge

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Related Compounds

5-(2-chloroethylsulfonyl)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 107651076
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-methylpropan-1-one
CID 55104231
methyl 2-methyl-3-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanoate
CID 54939954
(2S)-1-[(4S)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-methylbutan-1-one
CID 94822699
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
4-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-N-methylbenzamide
CID 51263474
3-amino-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one;hydrochloride
CID 119294012
2-[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-N-propan-2-ylacetamide
CID 27120884
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-(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate (CID 122137671) is methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate is CCC1c2ccsc2CCN1S(=O)(=O)CC(C)C(=O)OC.
What is the InChIKey of methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate?
The InChIKey is LFLMOSBUVJDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-4-12-11-6-8-20-13(11)5-7-15(12)21(17,18)9-10(2)14(16)19-3/h6,8,10,12H,4-5,7,9H2,1-3H3.
What are the key properties of methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate?
methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate has a molecular weight of 331.46 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)sulfonyl]-2-methylpropanoate is sourced from PubChem (CID 122137671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).