2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

C20H16Cl2N2OS2 — CID 20787355

IUPAC2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(CSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2)c1ccc(Cl)s1
InChIInChI=1S/C20H16Cl2N2OS2/c21-13-7-5-12(6-8-13)19-14-3-1-2-4-15(14)23-20(24-19)26-11-16(25)17-9-10-18(22)27-17/h5-10H,1-4,11H2
InChIKeyVPIWIYKBWXYEJP-UHFFFAOYSA-N
MW435.40 g/mol
LogP6.37
Rot. Bonds5

About 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone

2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (PubChem CID 20787355) has the molecular formula C20H16Cl2N2OS2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
PubChem CID20787355
Molecular FormulaC20H16Cl2N2OS2
Molecular Weight435.40 g/mol
Exact Mass434.01
IUPAC Name2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone
SMILESO=C(CSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2)c1ccc(Cl)s1
InChIInChI=1S/C20H16Cl2N2OS2/c21-13-7-5-12(6-8-13)19-14-3-1-2-4-15(14)23-20(24-19)26-11-16(25)17-9-10-18(22)27-17/h5-10H,1-4,11H2
InChIKeyVPIWIYKBWXYEJP-UHFFFAOYSA-N
XLogP6.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone (CID 20787355) is 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is O=C(CSc1nc2c(c(-c3ccc(Cl)cc3)n1)CCCC2)c1ccc(Cl)s1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
The InChIKey is VPIWIYKBWXYEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2OS2/c21-13-7-5-12(6-8-13)19-14-3-1-2-4-15(14)23-20(24-19)26-11-16(25)17-9-10-18(22)27-17/h5-10H,1-4,11H2.
What are the key properties of 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone?
2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone has a molecular weight of 435.40 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]-1-(5-chlorothiophen-2-yl)ethanone is sourced from PubChem (CID 20787355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).