3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

C23H14Cl2N2O2S — CID 3898715

IUPAC3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1
InChIInChI=1S/C23H14Cl2N2O2S/c1-12-2-9-17-18(10-12)29-23(27-17)13-3-6-15(7-4-13)26-22(28)21-20(25)16-8-5-14(24)11-19(16)30-21/h2-11H,1H3,(H,26,28)
InChIKeySOJAQPJLDWVPNC-UHFFFAOYSA-N
MW453.35 g/mol
LogP7.58
Rot. Bonds3

About 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 3898715) has the molecular formula C23H14Cl2N2O2S and a molecular weight of 453.35 g/mol. Its IUPAC name is 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID3898715
Molecular FormulaC23H14Cl2N2O2S
Molecular Weight453.35 g/mol
Exact Mass452.02
IUPAC Name3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1
InChIInChI=1S/C23H14Cl2N2O2S/c1-12-2-9-17-18(10-12)29-23(27-17)13-3-6-15(7-4-13)26-22(28)21-20(25)16-8-5-14(24)11-19(16)30-21/h2-11H,1H3,(H,26,28)
InChIKeySOJAQPJLDWVPNC-UHFFFAOYSA-N
XLogP7.58
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.35
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
3,6-dichloro-N-[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3897060
3,6-dichloro-N-[[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 17078862
3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17316394
3,6-dichloro-N-[4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 2032391
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
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-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4239698
2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3363557
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-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4009990

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide (CID 3898715) is 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)oc2c1.
What is the InChIKey of 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SOJAQPJLDWVPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O2S/c1-12-2-9-17-18(10-12)29-23(27-17)13-3-6-15(7-4-13)26-22(28)21-20(25)16-8-5-14(24)11-19(16)30-21/h2-11H,1H3,(H,26,28).
What are the key properties of 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 453.35 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3898715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).