3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid

C12H12ClNO2S2 — CID 43727594

IUPAC3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccc(Cl)s1)c1cccs1
InChIInChI=1S/C12H12ClNO2S2/c13-11-4-3-8(18-11)7-14-9(6-12(15)16)10-2-1-5-17-10/h1-5,9,14H,6-7H2,(H,15,16)
InChIKeyXHKBQPJPQCVUBV-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.77
Rot. Bonds6

About 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 43727594) has the molecular formula C12H12ClNO2S2 and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID43727594
Molecular FormulaC12H12ClNO2S2
Molecular Weight301.82 g/mol
Exact Mass301.00
IUPAC Name3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NCc1ccc(Cl)s1)c1cccs1
InChIInChI=1S/C12H12ClNO2S2/c13-11-4-3-8(18-11)7-14-9(6-12(15)16)10-2-1-5-17-10/h1-5,9,14H,6-7H2,(H,15,16)
InChIKeyXHKBQPJPQCVUBV-UHFFFAOYSA-N
XLogP3.77
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1-thiophen-2-ylbutan-1-amine
CID 54962828
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 62392453
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
3-[(3,4-dihydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727664
3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 61037533
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
[2-(5-chlorothiophen-2-yl)-1-thiophen-2-ylethyl]hydrazine
CID 105193742
3-acetamido-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-3-thiophen-2-ylpropanamide
CID 51314164

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 43727594) is 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NCc1ccc(Cl)s1)c1cccs1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is XHKBQPJPQCVUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2S2/c13-11-4-3-8(18-11)7-14-9(6-12(15)16)10-2-1-5-17-10/h1-5,9,14H,6-7H2,(H,15,16).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 301.82 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43727594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).