2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid

C27H32N2O4S — CID 175487474

IUPAC2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C2CCCCC2)NC(C2CCCCC2)=C(C(=O)O)C1c1csc2ncccc12
InChIInChI=1S/C27H32N2O4S/c1-33-27(32)22-20(19-15-34-25-18(19)13-8-14-28-25)21(26(30)31)23(16-9-4-2-5-10-16)29-24(22)17-11-6-3-7-12-17/h8,13-17,20,29H,2-7,9-12H2,1H3,(H,30,31)
InChIKeyCHEWTMYZKUGHHU-UHFFFAOYSA-N
MW480.63 g/mol
LogP5.91
Rot. Bonds5

About 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid

2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 175487474) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID175487474
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Name2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C2CCCCC2)NC(C2CCCCC2)=C(C(=O)O)C1c1csc2ncccc12
InChIInChI=1S/C27H32N2O4S/c1-33-27(32)22-20(19-15-34-25-18(19)13-8-14-28-25)21(26(30)31)23(16-9-4-2-5-10-16)29-24(22)17-11-6-3-7-12-17/h8,13-17,20,29H,2-7,9-12H2,1H3,(H,30,31)
InChIKeyCHEWTMYZKUGHHU-UHFFFAOYSA-N
XLogP5.91
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid (CID 175487474) is 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid is COC(=O)C1=C(C2CCCCC2)NC(C2CCCCC2)=C(C(=O)O)C1c1csc2ncccc12.
What is the InChIKey of 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is CHEWTMYZKUGHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-33-27(32)22-20(19-15-34-25-18(19)13-8-14-28-25)21(26(30)31)23(16-9-4-2-5-10-16)29-24(22)17-11-6-3-7-12-17/h8,13-17,20,29H,2-7,9-12H2,1H3,(H,30,31).
What are the key properties of 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid?
2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 480.63 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-5-methoxycarbonyl-4-thieno[2,3-b]pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 175487474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).