3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one

C26H15NO3S — CID 135029181

IUPAC3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2ccccc2c1-c1csc2ccccc12)n1c(=O)oc2ccccc21
InChIInChI=1S/C26H15NO3S/c28-25(27-21-10-4-5-11-22(21)30-26(27)29)19-14-13-16-7-1-2-8-17(16)24(19)20-15-31-23-12-6-3-9-18(20)23/h1-15H
InChIKeyIIHVHFKBKZBCKF-UHFFFAOYSA-N
MW421.48 g/mol
LogP6.32
Rot. Bonds2

About 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one

3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one (PubChem CID 135029181) has the molecular formula C26H15NO3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one
PubChem CID135029181
Molecular FormulaC26H15NO3S
Molecular Weight421.48 g/mol
Exact Mass421.08
IUPAC Name3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2ccccc2c1-c1csc2ccccc12)n1c(=O)oc2ccccc21
InChIInChI=1S/C26H15NO3S/c28-25(27-21-10-4-5-11-22(21)30-26(27)29)19-14-13-16-7-1-2-8-17(16)24(19)20-15-31-23-12-6-3-9-18(20)23/h1-15H
InChIKeyIIHVHFKBKZBCKF-UHFFFAOYSA-N
XLogP6.32
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one (CID 135029181) is 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one is O=C(c1ccc2ccccc2c1-c1csc2ccccc12)n1c(=O)oc2ccccc21.
What is the InChIKey of 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one?
The InChIKey is IIHVHFKBKZBCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15NO3S/c28-25(27-21-10-4-5-11-22(21)30-26(27)29)19-14-13-16-7-1-2-8-17(16)24(19)20-15-31-23-12-6-3-9-18(20)23/h1-15H.
What are the key properties of 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one?
3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one has a molecular weight of 421.48 g/mol, XLogP of 6.32, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzothiophen-3-yl)naphthalene-2-carbonyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 135029181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).