3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid

C23H27NO5S — CID 58664427

IUPAC3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2COCCO2)CC1
InChIInChI=1S/C23H27NO5S/c1-15-7-9-17(10-8-15)22(25)24(20-14-28-11-12-29-20)18-13-19(30-21(18)23(26)27)16-5-3-2-4-6-16/h2-6,13,15,17,20H,7-12,14H2,1H3,(H,26,27)
InChIKeyJPDLRCDBRBPJIY-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.65
Rot. Bonds5

About 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 58664427) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID58664427
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Name3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2COCCO2)CC1
InChIInChI=1S/C23H27NO5S/c1-15-7-9-17(10-8-15)22(25)24(20-14-28-11-12-29-20)18-13-19(30-21(18)23(26)27)16-5-3-2-4-6-16/h2-6,13,15,17,20H,7-12,14H2,1H3,(H,26,27)
InChIKeyJPDLRCDBRBPJIY-UHFFFAOYSA-N
XLogP4.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 58664427) is 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(-c3ccccc3)sc2C(=O)O)C2COCCO2)CC1.
What is the InChIKey of 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is JPDLRCDBRBPJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15-7-9-17(10-8-15)22(25)24(20-14-28-11-12-29-20)18-13-19(30-21(18)23(26)27)16-5-3-2-4-6-16/h2-6,13,15,17,20H,7-12,14H2,1H3,(H,26,27).
What are the key properties of 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 429.54 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dioxan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 58664427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).