3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid

C22H17Cl2NO5S — CID 10028035

IUPAC3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N(CC1OCCO1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2NO5S/c23-14-6-7-15(16(24)10-14)21(26)25(12-19-29-8-9-30-19)17-11-18(31-20(17)22(27)28)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12H2,(H,27,28)
InChIKeyGYPYXWDVJTYLIU-UHFFFAOYSA-N
MW478.35 g/mol
LogP5.44
Rot. Bonds6

About 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid

3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid (PubChem CID 10028035) has the molecular formula C22H17Cl2NO5S and a molecular weight of 478.35 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
PubChem CID10028035
Molecular FormulaC22H17Cl2NO5S
Molecular Weight478.35 g/mol
Exact Mass477.02
IUPAC Name3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid
SMILESO=C(O)c1sc(-c2ccccc2)cc1N(CC1OCCO1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17Cl2NO5S/c23-14-6-7-15(16(24)10-14)21(26)25(12-19-29-8-9-30-19)17-11-18(31-20(17)22(27)28)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12H2,(H,27,28)
InChIKeyGYPYXWDVJTYLIU-UHFFFAOYSA-N
XLogP5.44
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.35
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid (CID 10028035) is 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid is O=C(O)c1sc(-c2ccccc2)cc1N(CC1OCCO1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
The InChIKey is GYPYXWDVJTYLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO5S/c23-14-6-7-15(16(24)10-14)21(26)25(12-19-29-8-9-30-19)17-11-18(31-20(17)22(27)28)13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12H2,(H,27,28).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid?
3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid has a molecular weight of 478.35 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-(1,3-dioxolan-2-ylmethyl)amino]-5-phenylthiophene-2-carboxylic acid is sourced from PubChem (CID 10028035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).