N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine

C18H13N3S — CID 143597651

IUPACN-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc4c(c23)CCS4)c1
InChIInChI=1S/C18H13N3S/c1-2-12-4-3-5-13(10-12)21-18-17-14-8-9-22-16(14)7-6-15(17)19-11-20-18/h1,3-7,10-11H,8-9H2,(H,19,20,21)
InChIKeyJTYQNUMXYGWOGH-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.00
Rot. Bonds2

About N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine

N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine (PubChem CID 143597651) has the molecular formula C18H13N3S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine.

Molecular Properties

Compound NameN-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
PubChem CID143597651
Molecular FormulaC18H13N3S
Molecular Weight303.39 g/mol
Exact Mass303.08
IUPAC NameN-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine
SMILESC#Cc1cccc(Nc2ncnc3ccc4c(c23)CCS4)c1
InChIInChI=1S/C18H13N3S/c1-2-12-4-3-5-13(10-12)21-18-17-14-8-9-22-16(14)7-6-15(17)19-11-20-18/h1,3-7,10-11H,8-9H2,(H,19,20,21)
InChIKeyJTYQNUMXYGWOGH-UHFFFAOYSA-N
XLogP4.00
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(8,9-dihydrothieno[3,2-f]quinazolin-1-ylamino)-2-methylbenzonitrile
CID 143597636
5-(8,9-dihydrothieno[3,2-f]quinazolin-1-ylamino)-2,3-dihydroinden-1-one
CID 143597659
2-(8,9-dihydrothieno[3,2-f]quinazolin-1-ylamino)phenol
CID 143597708
2-(8,9-dihydrothieno[3,2-f]quinazolin-1-ylamino)-3-methylphenol
CID 143597711
3-[(8,9-dihydrothieno[3,2-f]quinazolin-1-ylamino)methyl]phenol
CID 143597622
4-(3-ethynylanilino)quinazoline-6,7-diol
CID 135610917
N-(3-ethynylphenyl)-6-methylpyrido[3,4-d]pyrimidin-4-amine
CID 22460851
N-(3-ethynylphenyl)-7-methylpyrido[4,3-d]pyrimidin-4-amine;hydrochloride
CID 22460869
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
N-(3-ethynylphenyl)-[1,3]dioxolo[4,5-g]quinazolin-8-amine;hydrochloride
CID 18925061
N-(3-ethynylphenyl)-6,7-dihydroquinazolin-4-amine
CID 91068757
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071

Frequently Asked Questions

What is the IUPAC name of N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
The IUPAC name of N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine (CID 143597651) is N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine.
What is the SMILES notation for N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
The canonical SMILES for N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine is C#Cc1cccc(Nc2ncnc3ccc4c(c23)CCS4)c1.
What is the InChIKey of N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
The InChIKey is JTYQNUMXYGWOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S/c1-2-12-4-3-5-13(10-12)21-18-17-14-8-9-22-16(14)7-6-15(17)19-11-20-18/h1,3-7,10-11H,8-9H2,(H,19,20,21).
What are the key properties of N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine?
N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine has a molecular weight of 303.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynylphenyl)-8,9-dihydrothieno[3,2-f]quinazolin-1-amine is sourced from PubChem (CID 143597651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).