3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid

C16H17NO2S2 — CID 43787540

IUPAC3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CSCc2ccccc21)c1cccs1
InChIInChI=1S/C16H17NO2S2/c18-16(19)8-13(15-6-3-7-21-15)17-14-10-20-9-11-4-1-2-5-12(11)14/h1-7,13-14,17H,8-10H2,(H,18,19)
InChIKeyRCGRRONYCCMJCW-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.84
Rot. Bonds5

About 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid

3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid (PubChem CID 43787540) has the molecular formula C16H17NO2S2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid
PubChem CID43787540
Molecular FormulaC16H17NO2S2
Molecular Weight319.45 g/mol
Exact Mass319.07
IUPAC Name3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid
SMILESO=C(O)CC(NC1CSCc2ccccc21)c1cccs1
InChIInChI=1S/C16H17NO2S2/c18-16(19)8-13(15-6-3-7-21-15)17-14-10-20-9-11-4-1-2-5-12(11)14/h1-7,13-14,17H,8-10H2,(H,18,19)
InChIKeyRCGRRONYCCMJCW-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)-3-thiophen-2-ylpropanoic acid
CID 62842660
3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)-3-thiophen-2-ylpropanoic acid
CID 43787522
3-(cyclooctylamino)-3-thiophen-2-ylpropanoic acid
CID 43727644
N-(1-thiophen-2-ylpropyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43110218
3-[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]-3-thiophen-2-ylpropanoic acid
CID 43727793
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-ethyl-N-methylpropanamide
CID 103108082
3-(dicyclopropylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 43727742
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 65264312
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-4-methylpentan-1-ol
CID 61247148
3-[(2-amino-2-methylpropanoyl)amino]-3-thiophen-2-ylpropanoic acid
CID 61266982
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid (CID 43787540) is 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid is O=C(O)CC(NC1CSCc2ccccc21)c1cccs1.
What is the InChIKey of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
The InChIKey is RCGRRONYCCMJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2S2/c18-16(19)8-13(15-6-3-7-21-15)17-14-10-20-9-11-4-1-2-5-12(11)14/h1-7,13-14,17H,8-10H2,(H,18,19).
What are the key properties of 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid?
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid has a molecular weight of 319.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 43787540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).