3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

C12H12ClNO2S2 — CID 83035169

IUPAC3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(Cl)s2)sc(C(=O)O)c1N
InChIInChI=1S/C12H12ClNO2S2/c1-5(2)8-9(14)11(12(15)16)18-10(8)6-3-4-7(13)17-6/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyYPUYYXGHTIGRTP-UHFFFAOYSA-N
MW301.82 g/mol
LogP4.53
Rot. Bonds3

About 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid

3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (PubChem CID 83035169) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
PubChem CID83035169
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
SMILESCC(C)c1c(-c2ccc(Cl)s2)sc(C(=O)O)c1N
InChIInChI=1S/C12H12ClNO2S2/c1-5(2)8-9(14)11(12(15)16)18-10(8)6-3-4-7(13)17-6/h3-5H,14H2,1-2H3,(H,15,16)
InChIKeyYPUYYXGHTIGRTP-UHFFFAOYSA-N
XLogP4.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(3,5-dichlorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036209
3-amino-5-(3-chloro-4-methylphenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035171
3-amino-5-(1-benzothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035302
3-amino-5-(2-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034432
3-amino-5-(2-bromophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034434
3-amino-5-(5-methylfuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83034431
3-amino-5-(3-ethylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83036626
ethyl 3-amino-5-(5-methylthiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylate
CID 63398487
3-amino-5-(5-ethylfuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035384
3-amino-5-(4-bromo-3-fluorophenyl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83035584
3-amino-5-(5-nitrofuran-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid
CID 83037042
3-amino-4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 140607660

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid (CID 83035169) is 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is CC(C)c1c(-c2ccc(Cl)s2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
The InChIKey is YPUYYXGHTIGRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c1-5(2)8-9(14)11(12(15)16)18-10(8)6-3-4-7(13)17-6/h3-5H,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid?
3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid has a molecular weight of 301.82 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(5-chlorothiophen-2-yl)-4-propan-2-ylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).