1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate

C24H23N3O4S — CID 57184675

IUPAC1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate
SMILESCCC(OC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1csc2ccncc12)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-4-19(16-8-6-5-7-9-16)31-24(28)21-14(2)26-15(3)23(27(29)30)22(21)18-13-32-20-10-11-25-12-17(18)20/h5-13,19,22-23H,4H2,1-3H3
InChIKeyDWOABHYXSZTTFJ-UHFFFAOYSA-N
MW449.53 g/mol
LogP5.47
Rot. Bonds6

About 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate

1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate (PubChem CID 57184675) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate
PubChem CID57184675
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate
SMILESCCC(OC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1csc2ccncc12)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-4-19(16-8-6-5-7-9-16)31-24(28)21-14(2)26-15(3)23(27(29)30)22(21)18-13-32-20-10-11-25-12-17(18)20/h5-13,19,22-23H,4H2,1-3H3
InChIKeyDWOABHYXSZTTFJ-UHFFFAOYSA-N
XLogP5.47
TPSA94.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,6-dimethyl-3-nitro-4-phenyl-3,4-dihydropyridine-5-carboxylate
CID 90988130
diethyl 4-(1-benzothiophen-3-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 90915735
2-aminoethyl 2,6-dimethyl-4-(2-methylphenyl)-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54449181
2,6-dimethyl-5-nitro-4-thieno[3,2-c]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 19865443
ethyl thieno[3,2-c]pyridine-3-carboxylate
CID 68730980
methyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 123923971
5-O-[2-[benzyl(methyl)amino]-1-pyridin-4-ylethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54287687
1-phenylpropyl 2-pyridin-4-ylacetate
CID 11780100
propyl 4-(2-chloro-5-nitrophenyl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylate
CID 54120581
4-(furan-2-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54292899
1-phenylpropyl 2-hydroxybenzoate
CID 101286985
4-(1,3,2-benzodioxazol-4-yl)-2,6-dimethyl-3-nitro-3,4-dihydropyridine-5-carboxylic acid
CID 54235075

Frequently Asked Questions

What is the IUPAC name of 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate (CID 57184675) is 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate is CCC(OC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1csc2ccncc12)c1ccccc1.
What is the InChIKey of 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is DWOABHYXSZTTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-4-19(16-8-6-5-7-9-16)31-24(28)21-14(2)26-15(3)23(27(29)30)22(21)18-13-32-20-10-11-25-12-17(18)20/h5-13,19,22-23H,4H2,1-3H3.
What are the key properties of 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate?
1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropyl 2,6-dimethyl-3-nitro-4-thieno[3,2-c]pyridin-3-yl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 57184675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).