(3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C16H19NO3S — CID 7872984

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1csc2c1CC[C@H](C)C2
InChIInChI=1S/C16H19NO3S/c1-9-4-5-12-14(8-21-15(12)6-9)16(18)19-7-13-10(2)17-20-11(13)3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyFYRHQWZSRFCTLE-VIFPVBQESA-N
MW305.40 g/mol
LogP3.83
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7872984) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID7872984
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1noc(C)c1COC(=O)c1csc2c1CC[C@H](C)C2
InChIInChI=1S/C16H19NO3S/c1-9-4-5-12-14(8-21-15(12)6-9)16(18)19-7-13-10(2)17-20-11(13)3/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyFYRHQWZSRFCTLE-VIFPVBQESA-N
XLogP3.83
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7872984) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1noc(C)c1COC(=O)c1csc2c1CC[C@H](C)C2.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FYRHQWZSRFCTLE-VIFPVBQESA-N. The full InChI is InChI=1S/C16H19NO3S/c1-9-4-5-12-14(8-21-15(12)6-9)16(18)19-7-13-10(2)17-20-11(13)3/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 305.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl (6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7872984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).