6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one

C14H13ClN4OS — CID 136808817

IUPAC6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
SMILESCC(Nc1nc2ccc(N)cc2c(=O)[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C14H13ClN4OS/c1-7(11-4-5-12(15)21-11)17-14-18-10-3-2-8(16)6-9(10)13(20)19-14/h2-7H,16H2,1H3,(H2,17,18,19,20)
InChIKeyNWWLSOBPUYNBEH-UHFFFAOYSA-N
MW320.81 g/mol
LogP3.39
Rot. Bonds3

About 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one

6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one (PubChem CID 136808817) has the molecular formula C14H13ClN4OS and a molecular weight of 320.81 g/mol. Its IUPAC name is 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
PubChem CID136808817
Molecular FormulaC14H13ClN4OS
Molecular Weight320.81 g/mol
Exact Mass320.05
IUPAC Name6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one
SMILESCC(Nc1nc2ccc(N)cc2c(=O)[nH]1)c1ccc(Cl)s1
InChIInChI=1S/C14H13ClN4OS/c1-7(11-4-5-12(15)21-11)17-14-18-10-3-2-8(16)6-9(10)13(20)19-14/h2-7H,16H2,1H3,(H2,17,18,19,20)
InChIKeyNWWLSOBPUYNBEH-UHFFFAOYSA-N
XLogP3.39
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.81
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[1-(1,3-thiazol-2-yl)ethylamino]-3H-quinazolin-4-one
CID 136809074
6-amino-2-[(4-hydroxy-3-methylbutan-2-yl)amino]-3H-quinazolin-4-one
CID 136809282
6-amino-2-(4-hydroxypentan-2-ylamino)-3H-quinazolin-4-one
CID 136809233
2-[(6-amino-4-oxo-3H-quinazolin-2-yl)amino]-3-methylbutanamide
CID 136784827
6-[1-(5-chlorothiophen-2-yl)ethylamino]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137258283
6-amino-2-[(1-hydroxy-4-methylpentan-2-yl)amino]-3H-quinazolin-4-one
CID 136808768
6-amino-2-[1-(diethylamino)propan-2-ylamino]-3H-quinazolin-4-one
CID 136808930
6-amino-2-[(1-hydroxy-4-methylpentan-3-yl)amino]-3H-quinazolin-4-one
CID 136784856
6-amino-2-(heptan-2-ylamino)-3H-quinazolin-4-one
CID 136808811
6-amino-2-(hexan-3-ylamino)-3H-quinazolin-4-one
CID 136808941
6-amino-2-(1-thiophen-2-ylpropan-2-ylamino)-3H-quinazolin-4-one
CID 136809010
6-chloro-2-[[(1S)-1-phenylethyl]amino]-3H-quinazolin-4-one
CID 135450956

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one (CID 136808817) is 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one is CC(Nc1nc2ccc(N)cc2c(=O)[nH]1)c1ccc(Cl)s1.
What is the InChIKey of 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one?
The InChIKey is NWWLSOBPUYNBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4OS/c1-7(11-4-5-12(15)21-11)17-14-18-10-3-2-8(16)6-9(10)13(20)19-14/h2-7H,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one?
6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one has a molecular weight of 320.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-quinazolin-4-one is sourced from PubChem (CID 136808817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).