2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione

C17H15N3O4S — CID 9321058

IUPAC2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione
SMILESC[C@@H]1c2ccsc2CCN1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H15N3O4S/c1-10-12-5-7-25-15(12)4-6-18(10)9-19-16(21)13-3-2-11(20(23)24)8-14(13)17(19)22/h2-3,5,7-8,10H,4,6,9H2,1H3/t10-/m1/s1
InChIKeyJLRQPXKMSXCMTH-SNVBAGLBSA-N
MW357.39 g/mol
LogP2.83
Rot. Bonds3

About 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione

2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione (PubChem CID 9321058) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione
PubChem CID9321058
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione
SMILESC[C@@H]1c2ccsc2CCN1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C17H15N3O4S/c1-10-12-5-7-25-15(12)4-6-18(10)9-19-16(21)13-3-2-11(20(23)24)8-14(13)17(19)22/h2-3,5,7-8,10H,4,6,9H2,1H3/t10-/m1/s1
InChIKeyJLRQPXKMSXCMTH-SNVBAGLBSA-N
XLogP2.83
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione (CID 9321058) is 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione is C[C@@H]1c2ccsc2CCN1CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is JLRQPXKMSXCMTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10-12-5-7-25-15(12)4-6-18(10)9-19-16(21)13-3-2-11(20(23)24)8-14(13)17(19)22/h2-3,5,7-8,10H,4,6,9H2,1H3/t10-/m1/s1.
What are the key properties of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione?
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 357.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 9321058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).