tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C17H23NO2S3 — CID 18670213

IUPACtert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C=C3SCCCS3)sc2C1
InChIInChI=1S/C17H23NO2S3/c1-17(2,3)20-16(19)18-6-5-12-9-13(23-14(12)11-18)10-15-21-7-4-8-22-15/h9-10H,4-8,11H2,1-3H3
InChIKeyUYIKFGYFSVLDAI-UHFFFAOYSA-N
MW369.58 g/mol
LogP5.21
Rot. Bonds1

About tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 18670213) has the molecular formula C17H23NO2S3 and a molecular weight of 369.58 g/mol. Its IUPAC name is tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
PubChem CID18670213
Molecular FormulaC17H23NO2S3
Molecular Weight369.58 g/mol
Exact Mass369.09
IUPAC Nametert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(C=C3SCCCS3)sc2C1
InChIInChI=1S/C17H23NO2S3/c1-17(2,3)20-16(19)18-6-5-12-9-13(23-14(12)11-18)10-15-21-7-4-8-22-15/h9-10H,4-8,11H2,1-3H3
InChIKeyUYIKFGYFSVLDAI-UHFFFAOYSA-N
XLogP5.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 2-ethenyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 169082423
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxylic acid
CID 82379362
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl 7-(difluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166172529
ditert-butyl 2-formyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-1,5-dicarboxylate
CID 11152294
1-[2-[(E)-prop-1-enyl]-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 156810370
tert-butyl 1,3-dihydroxy-2-propan-2-yl-5,6,8,9-tetrahydropyrrolo[3,4-h][3]benzazepine-7-carboxylate
CID 91616173
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 18670213) is tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(C=C3SCCCS3)sc2C1.
What is the InChIKey of tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
The InChIKey is UYIKFGYFSVLDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S3/c1-17(2,3)20-16(19)18-6-5-12-9-13(23-14(12)11-18)10-15-21-7-4-8-22-15/h9-10H,4-8,11H2,1-3H3.
What are the key properties of tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?
tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 369.58 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,3-dithian-2-ylidenemethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 18670213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).