5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid

C17H19NO5S — CID 3068435

IUPAC5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid
SMILESCc1ccccc1CN1CCC2SC(=O)C=C2C1.O=C(O)C(=O)O
InChIInChI=1S/C15H17NOS.C2H2O4/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14;3-1(4)2(5)6/h2-5,8,14H,6-7,9-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyRVZDEDCTYMUATK-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.92
Rot. Bonds2

About 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid

5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid (PubChem CID 3068435) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid.

Molecular Properties

Compound Name5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid
PubChem CID3068435
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid
SMILESCc1ccccc1CN1CCC2SC(=O)C=C2C1.O=C(O)C(=O)O
InChIInChI=1S/C15H17NOS.C2H2O4/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14;3-1(4)2(5)6/h2-5,8,14H,6-7,9-10H2,1H3;(H,3,4)(H,5,6)
InChIKeyRVZDEDCTYMUATK-UHFFFAOYSA-N
XLogP1.92
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid with MolForge

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Related Compounds

1-Benzyl-4-[(2,2-dimethyl-1,3-dithiolan-4-yl)methyl]piperazine;oxalic acid
CID 156009509
4-Benzyl-1-[(2,2-dimethyl-1,3-dithiolan-4-yl)methyl]piperidine;oxalic acid
CID 156020008
1-Benzyl-4-(1,3-dithiolan-4-ylmethyl)piperazine;oxalic acid
CID 156012478
Thieno(3,2-c)pyridin-2(7aH)-one, 4,5,6,7-tetrahydro-5-((2-cyanophenyl)methyl)-, ethanedioate (1:1)
CID 3068426
Thieno(3,2-c)pyridin-2(7aH)-one, 4,5,6,7-tetrahydro-5-((2-bromophenyl)methyl)-, ethanedioate (1:1)
CID 3068430
Thieno(3,2-c)pyridin-2(7aH)-one, 4,5,6,7-tetrahydro-5-(phenylmethyl)-, (Z)-2-butenedioate(1:1)
CID 6448168
(3E)-1-benzyl-3-(1-phenylsulfanylethylidene)piperidine;oxalic acid
CID 5470154
5-[(2-Methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one
CID 3068436
3-[5-Fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 61542855
3-[5-Fluoro-2-[(3-methylthiomorpholin-4-yl)methyl]phenyl]prop-2-enoic acid
CID 77016306
3-[2-[(2,6-Dimethylthiomorpholin-4-yl)methyl]-5-fluorophenyl]prop-2-enoic acid
CID 77020613
(E)-3-[5-fluoro-2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enoic acid
CID 109375408

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
The IUPAC name of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid (CID 3068435) is 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid.
What is the SMILES notation for 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
The canonical SMILES for 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid is Cc1ccccc1CN1CCC2SC(=O)C=C2C1.O=C(O)C(=O)O.
What is the InChIKey of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
The InChIKey is RVZDEDCTYMUATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NOS.C2H2O4/c1-11-4-2-3-5-12(11)9-16-7-6-14-13(10-16)8-15(17)18-14;3-1(4)2(5)6/h2-5,8,14H,6-7,9-10H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid?
5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid has a molecular weight of 349.41 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methyl]-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-2-one;oxalic acid is sourced from PubChem (CID 3068435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).