prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate

C26H19N3O2S — CID 70560248

IUPACprop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESC=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(-c5ccccc5)c4)nc32)s1
InChIInChI=1S/C26H19N3O2S/c1-16(2)31-25(30)23-14-21-22(32-23)12-11-19-15-27-26(29-24(19)21)28-20-10-6-9-18(13-20)17-7-4-3-5-8-17/h3-15H,1H2,2H3,(H,27,28,29)
InChIKeyRPNXBMLYOLJFGJ-UHFFFAOYSA-N
MW437.52 g/mol
LogP6.95
Rot. Bonds5

About prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate

prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate (PubChem CID 70560248) has the molecular formula C26H19N3O2S and a molecular weight of 437.52 g/mol. Its IUPAC name is prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate
PubChem CID70560248
Molecular FormulaC26H19N3O2S
Molecular Weight437.52 g/mol
Exact Mass437.12
IUPAC Nameprop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESC=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(-c5ccccc5)c4)nc32)s1
InChIInChI=1S/C26H19N3O2S/c1-16(2)31-25(30)23-14-21-22(32-23)12-11-19-15-27-26(29-24(19)21)28-20-10-6-9-18(13-20)17-7-4-3-5-8-17/h3-15H,1H2,2H3,(H,27,28,29)
InChIKeyRPNXBMLYOLJFGJ-UHFFFAOYSA-N
XLogP6.95
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The IUPAC name of prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate (CID 70560248) is prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The canonical SMILES for prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate is C=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(-c5ccccc5)c4)nc32)s1.
What is the InChIKey of prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The InChIKey is RPNXBMLYOLJFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O2S/c1-16(2)31-25(30)23-14-21-22(32-23)12-11-19-15-27-26(29-24(19)21)28-20-10-6-9-18(13-20)17-7-4-3-5-8-17/h3-15H,1H2,2H3,(H,27,28,29).
What are the key properties of prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate has a molecular weight of 437.52 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carboxylate is sourced from PubChem (CID 70560248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).