(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid

C18H14N2O3S2 — CID 124609776

IUPAC(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2csc(-c3cccs3)n2)c2ccccc21
InChIInChI=1S/C18H14N2O3S2/c21-16(8-11-10-25-17(19-11)15-6-3-7-24-15)20-9-13(18(22)23)12-4-1-2-5-14(12)20/h1-7,10,13H,8-9H2,(H,22,23)/t13-/m1/s1
InChIKeyILMNWWZZYZAOSK-CYBMUJFWSA-N
MW370.46 g/mol
LogP3.63
Rot. Bonds4

About (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid

(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid (PubChem CID 124609776) has the molecular formula C18H14N2O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
PubChem CID124609776
Molecular FormulaC18H14N2O3S2
Molecular Weight370.46 g/mol
Exact Mass370.04
IUPAC Name(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2csc(-c3cccs3)n2)c2ccccc21
InChIInChI=1S/C18H14N2O3S2/c21-16(8-11-10-25-17(19-11)15-6-3-7-24-15)20-9-13(18(22)23)12-4-1-2-5-14(12)20/h1-7,10,13H,8-9H2,(H,22,23)/t13-/m1/s1
InChIKeyILMNWWZZYZAOSK-CYBMUJFWSA-N
XLogP3.63
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid (CID 124609776) is (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2csc(-c3cccs3)n2)c2ccccc21.
What is the InChIKey of (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
The InChIKey is ILMNWWZZYZAOSK-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H14N2O3S2/c21-16(8-11-10-25-17(19-11)15-6-3-7-24-15)20-9-13(18(22)23)12-4-1-2-5-14(12)20/h1-7,10,13H,8-9H2,(H,22,23)/t13-/m1/s1.
What are the key properties of (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid?
(3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid has a molecular weight of 370.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetyl]-2,3-dihydroindole-3-carboxylic acid is sourced from PubChem (CID 124609776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).