9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one

C23H23NO6S — CID 158537283

IUPAC9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1C(c1cccs1)O2
InChIInChI=1S/C23H23NO6S/c1-14(25)16-13-24-17(11-18(16)26)15-10-20(28-3)21(29-8-5-7-27-2)12-19(15)30-23(24)22-6-4-9-31-22/h4,6,9-13,23H,5,7-8H2,1-3H3
InChIKeyHMLFIAFVXDNCME-UHFFFAOYSA-N
MW441.51 g/mol
LogP4.14
Rot. Bonds8

About 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one

9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one (PubChem CID 158537283) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one.

Molecular Properties

Compound Name9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
PubChem CID158537283
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one
SMILESCOCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1C(c1cccs1)O2
InChIInChI=1S/C23H23NO6S/c1-14(25)16-13-24-17(11-18(16)26)15-10-20(28-3)21(29-8-5-7-27-2)12-19(15)30-23(24)22-6-4-9-31-22/h4,6,9-13,23H,5,7-8H2,1-3H3
InChIKeyHMLFIAFVXDNCME-UHFFFAOYSA-N
XLogP4.14
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
The IUPAC name of 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one (CID 158537283) is 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one.
What is the SMILES notation for 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
The canonical SMILES for 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one is COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(C)=O)cn1C(c1cccs1)O2.
What is the InChIKey of 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
The InChIKey is HMLFIAFVXDNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-14(25)16-13-24-17(11-18(16)26)15-10-20(28-3)21(29-8-5-7-27-2)12-19(15)30-23(24)22-6-4-9-31-22/h4,6,9-13,23H,5,7-8H2,1-3H3.
What are the key properties of 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one?
9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one has a molecular weight of 441.51 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-acetyl-2-methoxy-3-(3-methoxypropoxy)-6-thiophen-2-yl-6H-pyrido[1,2-c][1,3]benzoxazin-10-one is sourced from PubChem (CID 158537283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).