1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid

C33H33N3O6S — CID 155094832

IUPAC1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(N2C(C)=CCC(C(=O)O)=C2C)C(C2CC2)=C(C(=O)OCC2CC2)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C33H33N3O6S/c1-17-8-13-23(31(37)38)18(2)35(17)36-19(3)26(32(39)41-4)27(25-16-43-30-22(14-34)6-5-7-24(25)30)28(29(36)21-11-12-21)33(40)42-15-20-9-10-20/h5-8,16,20-21,27H,9-13,15H2,1-4H3,(H,37,38)
InChIKeyJDOYCAWNBWYZHM-UHFFFAOYSA-N
MW599.71 g/mol
LogP6.12
Rot. Bonds8

About 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid

1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 155094832) has the molecular formula C33H33N3O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid
PubChem CID155094832
Molecular FormulaC33H33N3O6S
Molecular Weight599.71 g/mol
Exact Mass599.21
IUPAC Name1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(N2C(C)=CCC(C(=O)O)=C2C)C(C2CC2)=C(C(=O)OCC2CC2)C1c1csc2c(C#N)cccc12
InChIInChI=1S/C33H33N3O6S/c1-17-8-13-23(31(37)38)18(2)35(17)36-19(3)26(32(39)41-4)27(25-16-43-30-22(14-34)6-5-7-24(25)30)28(29(36)21-11-12-21)33(40)42-15-20-9-10-20/h5-8,16,20-21,27H,9-13,15H2,1-4H3,(H,37,38)
InChIKeyJDOYCAWNBWYZHM-UHFFFAOYSA-N
XLogP6.12
TPSA120.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid (CID 155094832) is 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)N(N2C(C)=CCC(C(=O)O)=C2C)C(C2CC2)=C(C(=O)OCC2CC2)C1c1csc2c(C#N)cccc12.
What is the InChIKey of 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is JDOYCAWNBWYZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O6S/c1-17-8-13-23(31(37)38)18(2)35(17)36-19(3)26(32(39)41-4)27(25-16-43-30-22(14-34)6-5-7-24(25)30)28(29(36)21-11-12-21)33(40)42-15-20-9-10-20/h5-8,16,20-21,27H,9-13,15H2,1-4H3,(H,37,38).
What are the key properties of 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 599.71 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-cyano-1-benzothiophen-3-yl)-2-cyclopropyl-3-(cyclopropylmethoxycarbonyl)-5-methoxycarbonyl-6-methyl-4H-pyridin-1-yl]-2,6-dimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 155094832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).