4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid

C16H14ClNO3S — CID 9402297

IUPAC4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C16H14ClNO3S/c17-11-6-5-10(16(20)21)7-12(11)18-15(19)14-8-9-3-1-2-4-13(9)22-14/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyMUOAYJMNGJCZMM-UHFFFAOYSA-N
MW335.81 g/mol
LogP4.23
Rot. Bonds3

About 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid

4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid (PubChem CID 9402297) has the molecular formula C16H14ClNO3S and a molecular weight of 335.81 g/mol. Its IUPAC name is 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid
PubChem CID9402297
Molecular FormulaC16H14ClNO3S
Molecular Weight335.81 g/mol
Exact Mass335.04
IUPAC Name4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid
SMILESO=C(O)c1ccc(Cl)c(NC(=O)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C16H14ClNO3S/c17-11-6-5-10(16(20)21)7-12(11)18-15(19)14-8-9-3-1-2-4-13(9)22-14/h5-8H,1-4H2,(H,18,19)(H,20,21)
InChIKeyMUOAYJMNGJCZMM-UHFFFAOYSA-N
XLogP4.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid (CID 9402297) is 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid is O=C(O)c1ccc(Cl)c(NC(=O)c2cc3c(s2)CCCC3)c1.
What is the InChIKey of 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid?
The InChIKey is MUOAYJMNGJCZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3S/c17-11-6-5-10(16(20)21)7-12(11)18-15(19)14-8-9-3-1-2-4-13(9)22-14/h5-8H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid?
4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid has a molecular weight of 335.81 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 9402297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).