4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C23H21NO4S — CID 121268539

IUPAC4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc2scc(-c3ccc(C4=CCN(C(=O)O)CC4)cc3C)c2c1
InChIInChI=1S/C23H21NO4S/c1-14-11-16(15-7-9-24(10-8-15)23(26)27)3-5-18(14)20-13-29-21-6-4-17(12-19(20)21)22(25)28-2/h3-7,11-13H,8-10H2,1-2H3,(H,26,27)
InChIKeyYULVGESXRLSHKC-UHFFFAOYSA-N
MW407.49 g/mol
LogP5.43
Rot. Bonds3

About 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 121268539) has the molecular formula C23H21NO4S and a molecular weight of 407.49 g/mol. Its IUPAC name is 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID121268539
Molecular FormulaC23H21NO4S
Molecular Weight407.49 g/mol
Exact Mass407.12
IUPAC Name4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCOC(=O)c1ccc2scc(-c3ccc(C4=CCN(C(=O)O)CC4)cc3C)c2c1
InChIInChI=1S/C23H21NO4S/c1-14-11-16(15-7-9-24(10-8-15)23(26)27)3-5-18(14)20-13-29-21-6-4-17(12-19(20)21)22(25)28-2/h3-7,11-13H,8-10H2,1-2H3,(H,26,27)
InChIKeyYULVGESXRLSHKC-UHFFFAOYSA-N
XLogP5.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 121268539) is 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is COC(=O)c1ccc2scc(-c3ccc(C4=CCN(C(=O)O)CC4)cc3C)c2c1.
What is the InChIKey of 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is YULVGESXRLSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S/c1-14-11-16(15-7-9-24(10-8-15)23(26)27)3-5-18(14)20-13-29-21-6-4-17(12-19(20)21)22(25)28-2/h3-7,11-13H,8-10H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methoxycarbonyl-1-benzothiophen-3-yl)-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 121268539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).