(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C14H15NOS — CID 12021392

IUPAC(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(c2cc3ccccc3s2)=N1
InChIInChI=1S/C14H15NOS/c1-9(2)11-8-16-14(15-11)13-7-10-5-3-4-6-12(10)17-13/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1
InChIKeyOTGHXNJERRFHMD-LLVKDONJSA-N
MW245.35 g/mol
LogP3.70
Rot. Bonds2

About (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 12021392) has the molecular formula C14H15NOS and a molecular weight of 245.35 g/mol. Its IUPAC name is (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID12021392
Molecular FormulaC14H15NOS
Molecular Weight245.35 g/mol
Exact Mass245.09
IUPAC Name(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(c2cc3ccccc3s2)=N1
InChIInChI=1S/C14H15NOS/c1-9(2)11-8-16-14(15-11)13-7-10-5-3-4-6-12(10)17-13/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1
InChIKeyOTGHXNJERRFHMD-LLVKDONJSA-N
XLogP3.70
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 162624164
(4S)-2-(1-benzothiophen-2-yl)-4-tert-butyl-4,5-dihydro-1,3-oxazole
CID 101234900
4-propan-2-yl-2-[2-[2-(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)phenyl]phenyl]-4,5-dihydro-1,3-oxazole
CID 123940471
4-propan-2-yl-2-quinolin-2-yl-4,5-dihydro-1,3-oxazole
CID 71317490
(4R)-4-propan-2-yl-2-[6-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]pyridazin-3-yl]-4,5-dihydro-1,3-oxazole
CID 132550078
2-(5-methylthiophen-2-yl)-1-benzothiophene
CID 23543358
CID 11812434
CID 11812434
chromium;bis(2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenol);prop-1-ene
CID 135490448
5-(1-benzothiophen-2-yl)-2,3-dihydrofuran
CID 135169502
(4R)-2-[6-(dicyclohexylmethyl)-2-pyridinyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 164890554
5-(1-benzothiophen-2-yl)-3-chloro-1,2,4-oxadiazole
CID 112571951
2-(1-benzothiophen-2-yl)-5-methyl-1,3,4-oxadiazole
CID 158204466

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 12021392) is (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(c2cc3ccccc3s2)=N1.
What is the InChIKey of (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is OTGHXNJERRFHMD-LLVKDONJSA-N. The full InChI is InChI=1S/C14H15NOS/c1-9(2)11-8-16-14(15-11)13-7-10-5-3-4-6-12(10)17-13/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 245.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1-benzothiophen-2-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 12021392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).