5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

C13H12N2O4S2 — CID 65071912

IUPAC5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S2/c16-13(17)12-9-2-4-20-10(9)1-3-14(12)6-8-5-11(15(18)19)21-7-8/h2,4-5,7,12H,1,3,6H2,(H,16,17)
InChIKeyYHNMYYOMVWUWEX-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.90
Rot. Bonds4

About 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid

5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (PubChem CID 65071912) has the molecular formula C13H12N2O4S2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
PubChem CID65071912
Molecular FormulaC13H12N2O4S2
Molecular Weight324.38 g/mol
Exact Mass324.02
IUPAC Name5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
SMILESO=C(O)C1c2ccsc2CCN1Cc1csc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N2O4S2/c16-13(17)12-9-2-4-20-10(9)1-3-14(12)6-8-5-11(15(18)19)21-7-8/h2,4-5,7,12H,1,3,6H2,(H,16,17)
InChIKeyYHNMYYOMVWUWEX-UHFFFAOYSA-N
XLogP2.90
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid with MolForge

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Related Compounds

5-[(4-fluoro-3-methylphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65071713
5-[(5-bromo-2-hydroxyphenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 107740151
5-[(2,5-dichlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65316699
5-(2-ethylbutyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 65072315
5-[(Z)-3-chloro-2-methylprop-2-enyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 106439237
(3S,6S)-6-methyl-1-[(5-nitrothiophen-3-yl)methyl]piperidine-3-carboxamide
CID 95308262
2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895839
1-[(5-nitrothiophen-3-yl)methyl]piperidin-4-ol
CID 47256487
5-[2-(trifluoromethylsulfanyl)ethyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 116616773
5-[3-oxo-3-(propan-2-ylamino)propyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 62627341
1-(4-benzylpiperazin-1-yl)-3-(5-nitrothiophen-3-yl)propan-2-one
CID 67730418
2-(5-nitrothiophen-3-yl)acetic acid
CID 58913445

Frequently Asked Questions

What is the IUPAC name of 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid (CID 65071912) is 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is O=C(O)C1c2ccsc2CCN1Cc1csc([N+](=O)[O-])c1.
What is the InChIKey of 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
The InChIKey is YHNMYYOMVWUWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S2/c16-13(17)12-9-2-4-20-10(9)1-3-14(12)6-8-5-11(15(18)19)21-7-8/h2,4-5,7,12H,1,3,6H2,(H,16,17).
What are the key properties of 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid?
5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-nitrothiophen-3-yl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 65071912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).