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

C16H17ClN2O2S — CID 20947668

IUPAC5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C16H17ClN2O2S/c1-2-7-18-16(20)14-5-6-15(22-14)19-8-9-21-13-4-3-11(17)10-12(13)19/h3-6,10H,2,7-9H2,1H3,(H,18,20)
InChIKeyYEXYYZPPDQZXAW-UHFFFAOYSA-N
MW336.84 g/mol
LogP4.07
Rot. Bonds4

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

5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide (PubChem CID 20947668) has the molecular formula C16H17ClN2O2S and a molecular weight of 336.84 g/mol. Its IUPAC name is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide
PubChem CID20947668
Molecular FormulaC16H17ClN2O2S
Molecular Weight336.84 g/mol
Exact Mass336.07
IUPAC Name5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide
SMILESCCCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1
InChIInChI=1S/C16H17ClN2O2S/c1-2-7-18-16(20)14-5-6-15(22-14)19-8-9-21-13-4-3-11(17)10-12(13)19/h3-6,10H,2,7-9H2,1H3,(H,18,20)
InChIKeyYEXYYZPPDQZXAW-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 54.07
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-propylthiophene-2-carboxamide?
The IUPAC name of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide (CID 20947668) is 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide.
What is the SMILES notation for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide?
The canonical SMILES for 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide is CCCNC(=O)c1ccc(N2CCOc3ccc(Cl)cc32)s1.
What is the InChIKey of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide?
The InChIKey is YEXYYZPPDQZXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2S/c1-2-7-18-16(20)14-5-6-15(22-14)19-8-9-21-13-4-3-11(17)10-12(13)19/h3-6,10H,2,7-9H2,1H3,(H,18,20).
What are the key properties of 5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide?
5-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-propylthiophene-2-carboxamide has a molecular weight of 336.84 g/mol, XLogP of 4.07, 4 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-propylthiophene-2-carboxamide is sourced from PubChem (CID 20947668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).