N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide

C24H18N2O2S — CID 1335220

IUPACN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C24H18N2O2S/c1-14-11-12-16(24-26-18-8-4-5-9-20(18)28-24)13-19(14)25-23(27)22-15(2)17-7-3-6-10-21(17)29-22/h3-13H,1-2H3,(H,25,27)
InChIKeyDAVXMGUSZUUGMM-UHFFFAOYSA-N
MW398.49 g/mol
LogP6.58
Rot. Bonds3

About N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide

N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 1335220) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID1335220
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC NameN-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C24H18N2O2S/c1-14-11-12-16(24-26-18-8-4-5-9-20(18)28-24)13-19(14)25-23(27)22-15(2)17-7-3-6-10-21(17)29-22/h3-13H,1-2H3,(H,25,27)
InChIKeyDAVXMGUSZUUGMM-UHFFFAOYSA-N
XLogP6.58
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide (CID 1335220) is N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide is Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1sc2ccccc2c1C.
What is the InChIKey of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is DAVXMGUSZUUGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c1-14-11-12-16(24-26-18-8-4-5-9-20(18)28-24)13-19(14)25-23(27)22-15(2)17-7-3-6-10-21(17)29-22/h3-13H,1-2H3,(H,25,27).
What are the key properties of N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1335220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).