3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C35H33N3O4S — CID 156901067

IUPAC3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC=CCCN1CN(C2c3ccccc3SCc3cccc(OCC=C)c32)n2ccc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C35H33N3O4S/c1-3-5-19-36-24-38(37-20-18-28(39)34(33(37)35(36)40)42-22-25-12-7-6-8-13-25)32-27-15-9-10-17-30(27)43-23-26-14-11-16-29(31(26)32)41-21-4-2/h3-4,6-18,20,32H,1-2,5,19,21-24H2
InChIKeyGVVSQVQQEYJKIM-UHFFFAOYSA-N
MW591.73 g/mol
LogP6.31
Rot. Bonds10

About 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 156901067) has the molecular formula C35H33N3O4S and a molecular weight of 591.73 g/mol. Its IUPAC name is 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID156901067
Molecular FormulaC35H33N3O4S
Molecular Weight591.73 g/mol
Exact Mass591.22
IUPAC Name3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC=CCCN1CN(C2c3ccccc3SCc3cccc(OCC=C)c32)n2ccc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C35H33N3O4S/c1-3-5-19-36-24-38(37-20-18-28(39)34(33(37)35(36)40)42-22-25-12-7-6-8-13-25)32-27-15-9-10-17-30(27)43-23-26-14-11-16-29(31(26)32)41-21-4-2/h3-4,6-18,20,32H,1-2,5,19,21-24H2
InChIKeyGVVSQVQQEYJKIM-UHFFFAOYSA-N
XLogP6.31
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 156901067) is 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C=CCCN1CN(C2c3ccccc3SCc3cccc(OCC=C)c32)n2ccc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is GVVSQVQQEYJKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O4S/c1-3-5-19-36-24-38(37-20-18-28(39)34(33(37)35(36)40)42-22-25-12-7-6-8-13-25)32-27-15-9-10-17-30(27)43-23-26-14-11-16-29(31(26)32)41-21-4-2/h3-4,6-18,20,32H,1-2,5,19,21-24H2.
What are the key properties of 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 591.73 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-5-phenylmethoxy-1-(10-prop-2-enoxy-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 156901067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).