4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline

C17H11ClN2S — CID 114591312

IUPAC4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline
SMILESCc1ccc(-c2nc(Cl)c3ccc4ccccc4c3n2)s1
InChIInChI=1S/C17H11ClN2S/c1-10-6-9-14(21-10)17-19-15-12-5-3-2-4-11(12)7-8-13(15)16(18)20-17/h2-9H,1H3
InChIKeyIJFCXERXSGMCII-UHFFFAOYSA-N
MW310.81 g/mol
LogP5.47
Rot. Bonds1

About 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline

4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline (PubChem CID 114591312) has the molecular formula C17H11ClN2S and a molecular weight of 310.81 g/mol. Its IUPAC name is 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline.

Molecular Properties

Compound Name4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline
PubChem CID114591312
Molecular FormulaC17H11ClN2S
Molecular Weight310.81 g/mol
Exact Mass310.03
IUPAC Name4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline
SMILESCc1ccc(-c2nc(Cl)c3ccc4ccccc4c3n2)s1
InChIInChI=1S/C17H11ClN2S/c1-10-6-9-14(21-10)17-19-15-12-5-3-2-4-11(12)7-8-13(15)16(18)20-17/h2-9H,1H3
InChIKeyIJFCXERXSGMCII-UHFFFAOYSA-N
XLogP5.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(3-methylthiophen-2-yl)benzo[h]quinazoline
CID 114591314
4-chloro-5-ethyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidine
CID 60999742
4,6-dichloro-5-(2-fluorophenyl)-2-(5-methylthiophen-2-yl)pyrimidine
CID 79435355
5-bromo-4-chloro-6-methyl-2-(5-methylthiophen-2-yl)pyrimidine
CID 66312422
4-chloro-N,N-dimethyl-2-(5-methylthiophen-2-yl)quinazolin-6-amine
CID 114591367
4-chloro-6-methoxy-2-(5-methylthiophen-2-yl)quinazoline
CID 63086379
2-(1-benzothiophen-2-yl)-4-chloro-8-fluoroquinazoline
CID 114590475
1-chloro-4-(5-methylthiophen-2-yl)phthalazine
CID 43115278
5-bromo-4-chloro-2-(5-methylthiophen-2-yl)-6-propan-2-ylpyrimidine
CID 66312071
4-methylbenzo[h]quinolin-2-amine
CID 12820957
5-(4-chloro-8-methylquinazolin-2-yl)-2,4-dimethyl-1,3-thiazole
CID 114034043
2-methyl-5-[5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]naphthalen-1-yl]thiophen-2-yl]thiophene
CID 102203513

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline?
The IUPAC name of 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline (CID 114591312) is 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline.
What is the SMILES notation for 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline?
The canonical SMILES for 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline is Cc1ccc(-c2nc(Cl)c3ccc4ccccc4c3n2)s1.
What is the InChIKey of 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline?
The InChIKey is IJFCXERXSGMCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2S/c1-10-6-9-14(21-10)17-19-15-12-5-3-2-4-11(12)7-8-13(15)16(18)20-17/h2-9H,1H3.
What are the key properties of 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline?
4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline has a molecular weight of 310.81 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(5-methylthiophen-2-yl)benzo[h]quinazoline is sourced from PubChem (CID 114591312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).