4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride

C16H12Cl2N2S — CID 160993664

IUPAC4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride
SMILESCl.Clc1cccc2c(C3N=CNc4ccccc43)csc12
InChIInChI=1S/C16H11ClN2S.ClH/c17-13-6-3-5-10-12(8-20-16(10)13)15-11-4-1-2-7-14(11)18-9-19-15;/h1-9,15H,(H,18,19);1H
InChIKeyNUPAWTSSFJXLCN-UHFFFAOYSA-N
MW335.26 g/mol
LogP5.52
Rot. Bonds1

About 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride

4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride (PubChem CID 160993664) has the molecular formula C16H12Cl2N2S and a molecular weight of 335.26 g/mol. Its IUPAC name is 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride.

Molecular Properties

Compound Name4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride
PubChem CID160993664
Molecular FormulaC16H12Cl2N2S
Molecular Weight335.26 g/mol
Exact Mass334.01
IUPAC Name4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride
SMILESCl.Clc1cccc2c(C3N=CNc4ccccc43)csc12
InChIInChI=1S/C16H11ClN2S.ClH/c17-13-6-3-5-10-12(8-20-16(10)13)15-11-4-1-2-7-14(11)18-9-19-15;/h1-9,15H,(H,18,19);1H
InChIKeyNUPAWTSSFJXLCN-UHFFFAOYSA-N
XLogP5.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.26
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride?
The IUPAC name of 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride (CID 160993664) is 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride.
What is the SMILES notation for 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride?
The canonical SMILES for 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride is Cl.Clc1cccc2c(C3N=CNc4ccccc43)csc12.
What is the InChIKey of 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride?
The InChIKey is NUPAWTSSFJXLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2S.ClH/c17-13-6-3-5-10-12(8-20-16(10)13)15-11-4-1-2-7-14(11)18-9-19-15;/h1-9,15H,(H,18,19);1H.
What are the key properties of 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride?
4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride has a molecular weight of 335.26 g/mol, XLogP of 5.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloro-1-benzothiophen-3-yl)-1,4-dihydroquinazoline;hydrochloride is sourced from PubChem (CID 160993664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).