N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H16N2O3S — CID 86990633

IUPACN-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCN(Cc1csc2ccccc12)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H16N2O3S/c1-21(9-13-11-25-17-5-3-2-4-14(13)17)19(23)12-6-7-15-16(8-12)24-10-18(22)20-15/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyGZNWJUNKYKGZOJ-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.50
Rot. Bonds3

About N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 86990633) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID86990633
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCN(Cc1csc2ccccc12)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H16N2O3S/c1-21(9-13-11-25-17-5-3-2-4-14(13)17)19(23)12-6-7-15-16(8-12)24-10-18(22)20-15/h2-8,11H,9-10H2,1H3,(H,20,22)
InChIKeyGZNWJUNKYKGZOJ-UHFFFAOYSA-N
XLogP3.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 86990633) is N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is CN(Cc1csc2ccccc12)C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is GZNWJUNKYKGZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-21(9-13-11-25-17-5-3-2-4-14(13)17)19(23)12-6-7-15-16(8-12)24-10-18(22)20-15/h2-8,11H,9-10H2,1H3,(H,20,22).
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 86990633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).