tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate

C27H25N3O2S — CID 70947049

IUPACtert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(ccc3cnc(NC4C=C(c5ccccc5)C=CC4)nc32)s1
InChIInChI=1S/C27H25N3O2S/c1-27(2,3)32-25(31)23-15-21-22(33-23)13-12-19-16-28-26(30-24(19)21)29-20-11-7-10-18(14-20)17-8-5-4-6-9-17/h4-10,12-16,20H,11H2,1-3H3,(H,28,29,30)
InChIKeyODZYGXFCHXDVCY-UHFFFAOYSA-N
MW455.58 g/mol
LogP6.62
Rot. Bonds4

About tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate

tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate (PubChem CID 70947049) has the molecular formula C27H25N3O2S and a molecular weight of 455.58 g/mol. Its IUPAC name is tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate
PubChem CID70947049
Molecular FormulaC27H25N3O2S
Molecular Weight455.58 g/mol
Exact Mass455.17
IUPAC Nametert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(ccc3cnc(NC4C=C(c5ccccc5)C=CC4)nc32)s1
InChIInChI=1S/C27H25N3O2S/c1-27(2,3)32-25(31)23-15-21-22(33-23)13-12-19-16-28-26(30-24(19)21)29-20-11-7-10-18(14-20)17-8-5-4-6-9-17/h4-10,12-16,20H,11H2,1-3H3,(H,28,29,30)
InChIKeyODZYGXFCHXDVCY-UHFFFAOYSA-N
XLogP6.62
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate?
The IUPAC name of tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate (CID 70947049) is tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate is CC(C)(C)OC(=O)c1cc2c(ccc3cnc(NC4C=C(c5ccccc5)C=CC4)nc32)s1.
What is the InChIKey of tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate?
The InChIKey is ODZYGXFCHXDVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2S/c1-27(2,3)32-25(31)23-15-21-22(33-23)13-12-19-16-28-26(30-24(19)21)29-20-11-7-10-18(14-20)17-8-5-4-6-9-17/h4-10,12-16,20H,11H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate?
tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-phenylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carboxylate is sourced from PubChem (CID 70947049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).