3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid

C14H14ClNO2S — CID 63293665

IUPAC3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1cccs1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-9(7-11-3-2-6-19-11)16-13-5-4-10(14(17)18)8-12(13)15/h2-6,8-9,16H,7H2,1H3,(H,17,18)
InChIKeyFCAREHZHJNFDBS-UHFFFAOYSA-N
MW295.79 g/mol
LogP4.14
Rot. Bonds5

About 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid

3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid (PubChem CID 63293665) has the molecular formula C14H14ClNO2S and a molecular weight of 295.79 g/mol. Its IUPAC name is 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
PubChem CID63293665
Molecular FormulaC14H14ClNO2S
Molecular Weight295.79 g/mol
Exact Mass295.04
IUPAC Name3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
SMILESCC(Cc1cccs1)Nc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C14H14ClNO2S/c1-9(7-11-3-2-6-19-11)16-13-5-4-10(14(17)18)8-12(13)15/h2-6,8-9,16H,7H2,1H3,(H,17,18)
InChIKeyFCAREHZHJNFDBS-UHFFFAOYSA-N
XLogP4.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.79
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 18711929
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CID 64642114
3-amino-N,N-dimethyl-4-(1-thiophen-2-ylpropan-2-ylamino)benzamide
CID 82990505
3-chloro-4-(hexan-2-ylamino)benzoic acid
CID 55223457
3-chloro-4-[4-(dimethylamino)butan-2-ylamino]benzoic acid
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3-chloro-4-(1-cyclopropylpropan-2-ylamino)benzoic acid
CID 63995015
2-bromo-6-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid
CID 114888224
2,6-dimethyl-4-(1-thiophen-2-ylpropan-2-ylamino)pyridine-3-carboxylic acid
CID 81053770
3-chloro-4-(3-methylbutan-2-ylamino)benzoic acid
CID 63088614
3-chloro-4-(1-phenylethylamino)benzoic acid
CID 63088121
3-chloro-4-(pentan-3-ylamino)benzoic acid
CID 63087281
2-chloro-5-methyl-4-N-(1-thiophen-2-ylpropan-2-yl)benzene-1,4-diamine
CID 115554957

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid (CID 63293665) is 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid is CC(Cc1cccs1)Nc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid?
The InChIKey is FCAREHZHJNFDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2S/c1-9(7-11-3-2-6-19-11)16-13-5-4-10(14(17)18)8-12(13)15/h2-6,8-9,16H,7H2,1H3,(H,17,18).
What are the key properties of 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid?
3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid has a molecular weight of 295.79 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(1-thiophen-2-ylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 63293665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).