3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid

C15H17NO2S2 — CID 62842660

IUPAC3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CCCc2sccc21)c1cccs1
InChIInChI=1S/C15H17NO2S2/c17-15(18)9-12(14-5-2-7-19-14)16-11-3-1-4-13-10(11)6-8-20-13/h2,5-8,11-12,16H,1,3-4,9H2,(H,17,18)
InChIKeyKJUKIJATUSXKDB-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.99
Rot. Bonds5

About 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 62842660) has the molecular formula C15H17NO2S2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID62842660
Molecular FormulaC15H17NO2S2
Molecular Weight307.44 g/mol
Exact Mass307.07
IUPAC Name3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CCCc2sccc21)c1cccs1
InChIInChI=1S/C15H17NO2S2/c17-15(18)9-12(14-5-2-7-19-14)16-11-3-1-4-13-10(11)6-8-20-13/h2,5-8,11-12,16H,1,3-4,9H2,(H,17,18)
InChIKeyKJUKIJATUSXKDB-UHFFFAOYSA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid
CID 43727793
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787540
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylcarbamoylamino)butanoic acid
CID 62842841
methyl 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoate
CID 55121918
4-oxo-4-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)butanoic acid
CID 62841859
N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)thiophene-2-carboxamide
CID 64593278
2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62840901
3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787522
N-(1-thiophen-2-ylpropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62842653
N-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)propanamide
CID 62841169
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742

Frequently Asked Questions

What is the IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid (CID 62842660) is 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC1CCCc2sccc21)c1cccs1.
What is the InChIKey of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is KJUKIJATUSXKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S2/c17-15(18)9-12(14-5-2-7-19-14)16-11-3-1-4-13-10(11)6-8-20-13/h2,5-8,11-12,16H,1,3-4,9H2,(H,17,18).
What are the key properties of 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 307.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 62842660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).