3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide

C21H12ClN3O2S — CID 1132505

IUPAC3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H12ClN3O2S/c22-18-14-5-1-2-6-17(14)28-19(18)20(26)24-13-7-8-16-15(10-13)25-21(27-16)12-4-3-9-23-11-12/h1-11H,(H,24,26)
InChIKeyLDDMFUAQIOWXGI-UHFFFAOYSA-N
MW405.87 g/mol
LogP6.01
Rot. Bonds3

About 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 1132505) has the molecular formula C21H12ClN3O2S and a molecular weight of 405.87 g/mol. Its IUPAC name is 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID1132505
Molecular FormulaC21H12ClN3O2S
Molecular Weight405.87 g/mol
Exact Mass405.03
IUPAC Name3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H12ClN3O2S/c22-18-14-5-1-2-6-17(14)28-19(18)20(26)24-13-7-8-16-15(10-13)25-21(27-16)12-4-3-9-23-11-12/h1-11H,(H,24,26)
InChIKeyLDDMFUAQIOWXGI-UHFFFAOYSA-N
XLogP6.01
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.87
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide (CID 1132505) is 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2oc(-c3cccnc3)nc2c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is LDDMFUAQIOWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2S/c22-18-14-5-1-2-6-17(14)28-19(18)20(26)24-13-7-8-16-15(10-13)25-21(27-16)12-4-3-9-23-11-12/h1-11H,(H,24,26).
What are the key properties of 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 405.87 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1132505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).