methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate

C27H25NO3S — CID 138593801

IUPACmethyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(-c3ccccc3)cccc12
InChIInChI=1S/C27H25NO3S/c1-15-22(16(2)29)23(24(27(30)31-3)25(28-15)18-12-13-18)21-14-32-26-19(10-7-11-20(21)26)17-8-5-4-6-9-17/h4-11,14,18,23,28H,12-13H2,1-3H3
InChIKeyOBXVFWKIWIIGIZ-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.96
Rot. Bonds5

About methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate

methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 138593801) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID138593801
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Namemethyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCOC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(-c3ccccc3)cccc12
InChIInChI=1S/C27H25NO3S/c1-15-22(16(2)29)23(24(27(30)31-3)25(28-15)18-12-13-18)21-14-32-26-19(10-7-11-20(21)26)17-8-5-4-6-9-17/h4-11,14,18,23,28H,12-13H2,1-3H3
InChIKeyOBXVFWKIWIIGIZ-UHFFFAOYSA-N
XLogP5.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate (CID 138593801) is methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate is COC(=O)C1=C(C2CC2)NC(C)=C(C(C)=O)C1c1csc2c(-c3ccccc3)cccc12.
What is the InChIKey of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is OBXVFWKIWIIGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c1-15-22(16(2)29)23(24(27(30)31-3)25(28-15)18-12-13-18)21-14-32-26-19(10-7-11-20(21)26)17-8-5-4-6-9-17/h4-11,14,18,23,28H,12-13H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate?
methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-cyclopropyl-6-methyl-4-(7-phenyl-1-benzothiophen-3-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 138593801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).