3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid

C23H31NO3S — CID 70870090

IUPAC3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid
SMILESCCCCC(CC)C(=O)N(c1cc(-c2cccc(C)c2)sc1C(=O)O)C(C)C
InChIInChI=1S/C23H31NO3S/c1-6-8-11-17(7-2)22(25)24(15(3)4)19-14-20(28-21(19)23(26)27)18-12-9-10-16(5)13-18/h9-10,12-15,17H,6-8,11H2,1-5H3,(H,26,27)
InChIKeyCAMDFZYNTQNMPM-UHFFFAOYSA-N
MW401.57 g/mol
LogP6.38
Rot. Bonds9

About 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid

3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid (PubChem CID 70870090) has the molecular formula C23H31NO3S and a molecular weight of 401.57 g/mol. Its IUPAC name is 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid
PubChem CID70870090
Molecular FormulaC23H31NO3S
Molecular Weight401.57 g/mol
Exact Mass401.20
IUPAC Name3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid
SMILESCCCCC(CC)C(=O)N(c1cc(-c2cccc(C)c2)sc1C(=O)O)C(C)C
InChIInChI=1S/C23H31NO3S/c1-6-8-11-17(7-2)22(25)24(15(3)4)19-14-20(28-21(19)23(26)27)18-12-9-10-16(5)13-18/h9-10,12-15,17H,6-8,11H2,1-5H3,(H,26,27)
InChIKeyCAMDFZYNTQNMPM-UHFFFAOYSA-N
XLogP6.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.57
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid (CID 70870090) is 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid is CCCCC(CC)C(=O)N(c1cc(-c2cccc(C)c2)sc1C(=O)O)C(C)C.
What is the InChIKey of 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid?
The InChIKey is CAMDFZYNTQNMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3S/c1-6-8-11-17(7-2)22(25)24(15(3)4)19-14-20(28-21(19)23(26)27)18-12-9-10-16(5)13-18/h9-10,12-15,17H,6-8,11H2,1-5H3,(H,26,27).
What are the key properties of 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid?
3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid has a molecular weight of 401.57 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylhexanoyl(propan-2-yl)amino]-5-(3-methylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 70870090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).