3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C21H11Cl2N3O2S — CID 2032391

IUPAC3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H11Cl2N3O2S/c22-12-5-8-14-16(10-12)29-18(17(14)23)20(27)25-13-6-3-11(4-7-13)21-26-19-15(28-21)2-1-9-24-19/h1-10H,(H,25,27)
InChIKeyJZLLZMWNIASWDN-UHFFFAOYSA-N
MW440.31 g/mol
LogP6.66
Rot. Bonds3

About 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 2032391) has the molecular formula C21H11Cl2N3O2S and a molecular weight of 440.31 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID2032391
Molecular FormulaC21H11Cl2N3O2S
Molecular Weight440.31 g/mol
Exact Mass438.99
IUPAC Name3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H11Cl2N3O2S/c22-12-5-8-14-16(10-12)29-18(17(14)23)20(27)25-13-6-3-11(4-7-13)21-26-19-15(28-21)2-1-9-24-19/h1-10H,(H,25,27)
InChIKeyJZLLZMWNIASWDN-UHFFFAOYSA-N
XLogP6.66
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.31
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-methyl-5-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1132508
3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3898715
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
5-(2,4-dichlorophenyl)-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]furan-2-carboxamide
CID 1362346
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4009990
3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5033466
3,6-dichloro-N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 54858521
3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3897060
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3961481

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 2032391) is 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JZLLZMWNIASWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl2N3O2S/c22-12-5-8-14-16(10-12)29-18(17(14)23)20(27)25-13-6-3-11(4-7-13)21-26-19-15(28-21)2-1-9-24-19/h1-10H,(H,25,27).
What are the key properties of 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 440.31 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2032391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).