5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide

C14H13ClN2O2S — CID 20947683

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C14H13ClN2O2S/c1-16-14(18)12-4-5-13(20-12)17-6-7-19-11-3-2-9(15)8-10(11)17/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyAQIVBIJDAQNXFT-UHFFFAOYSA-N
MW308.79 g/mol
LogP3.29
Rot. Bonds2

About 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide (PubChem CID 20947683) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide
PubChem CID20947683
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C14H13ClN2O2S/c1-16-14(18)12-4-5-13(20-12)17-6-7-19-11-3-2-9(15)8-10(11)17/h2-5,8H,6-7H2,1H3,(H,16,18)
InChIKeyAQIVBIJDAQNXFT-UHFFFAOYSA-N
XLogP3.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide (CID 20947683) is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide is CNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide?
The InChIKey is AQIVBIJDAQNXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-16-14(18)12-4-5-13(20-12)17-6-7-19-11-3-2-9(15)8-10(11)17/h2-5,8H,6-7H2,1H3,(H,16,18).
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide?
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide has a molecular weight of 308.79 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 20947683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).