3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate

C46H41BrN4O5S2 — CID 155094842

IUPAC3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2c(C#N)cccc12.CC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccncc2)C1c1csc2c(Br)cccc12
InChIInChI=1S/C26H23BrN2O3S.C20H18N2O2S/c1-14-21(15(2)30)22(19-13-33-25-18(19)4-3-5-20(25)27)23(24(29-14)17-6-7-17)26(31)32-12-16-8-10-28-11-9-16;1-10-17(12(3)23)19(18(13(4)24)11(2)22-10)16-9-25-20-14(8-21)6-5-7-15(16)20/h3-5,8-11,13,17,22,29H,6-7,12H2,1-2H3;5-7,9,19,22H,1-4H3
InChIKeyOBMSWEHXKUNTNI-UHFFFAOYSA-N
MW873.89 g/mol
LogP10.20
Rot. Bonds9

About 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate

3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 155094842) has the molecular formula C46H41BrN4O5S2 and a molecular weight of 873.89 g/mol. Its IUPAC name is 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID155094842
Molecular FormulaC46H41BrN4O5S2
Molecular Weight873.89 g/mol
Exact Mass872.17
IUPAC Name3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2c(C#N)cccc12.CC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccncc2)C1c1csc2c(Br)cccc12
InChIInChI=1S/C26H23BrN2O3S.C20H18N2O2S/c1-14-21(15(2)30)22(19-13-33-25-18(19)4-3-5-20(25)27)23(24(29-14)17-6-7-17)26(31)32-12-16-8-10-28-11-9-16;1-10-17(12(3)23)19(18(13(4)24)11(2)22-10)16-9-25-20-14(8-21)6-5-7-15(16)20/h3-5,8-11,13,17,22,29H,6-7,12H2,1-2H3;5-7,9,19,22H,1-4H3
InChIKeyOBMSWEHXKUNTNI-UHFFFAOYSA-N
XLogP10.20
TPSA138.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.89
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 155094842) is 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate is CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1csc2c(C#N)cccc12.CC(=O)C1=C(C)NC(C2CC2)=C(C(=O)OCc2ccncc2)C1c1csc2c(Br)cccc12.
What is the InChIKey of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OBMSWEHXKUNTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3S.C20H18N2O2S/c1-14-21(15(2)30)22(19-13-33-25-18(19)4-3-5-20(25)27)23(24(29-14)17-6-7-17)26(31)32-12-16-8-10-28-11-9-16;1-10-17(12(3)23)19(18(13(4)24)11(2)22-10)16-9-25-20-14(8-21)6-5-7-15(16)20/h3-5,8-11,13,17,22,29H,6-7,12H2,1-2H3;5-7,9,19,22H,1-4H3.
What are the key properties of 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate?
3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 873.89 g/mol, XLogP of 10.20, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-diacetyl-2,6-dimethyl-1,4-dihydropyridin-4-yl)-1-benzothiophene-7-carbonitrile;pyridin-4-ylmethyl 5-acetyl-4-(7-bromo-1-benzothiophen-3-yl)-2-cyclopropyl-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 155094842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).