4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

C20H18Cl2N2OS2 — CID 16874721

IUPAC4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1Cc1cccs1)CCCC2
InChIInChI=1S/C20H18Cl2N2OS2/c21-16-8-7-13(10-17(16)22)12-27-19-15-5-1-2-6-18(15)24(20(25)23-19)11-14-4-3-9-26-14/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyKGPRSNSVDQLLQL-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.83
Rot. Bonds5

About 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one

4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 16874721) has the molecular formula C20H18Cl2N2OS2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID16874721
Molecular FormulaC20H18Cl2N2OS2
Molecular Weight437.42 g/mol
Exact Mass436.02
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1Cc1cccs1)CCCC2
InChIInChI=1S/C20H18Cl2N2OS2/c21-16-8-7-13(10-17(16)22)12-27-19-15-5-1-2-6-18(15)24(20(25)23-19)11-14-4-3-9-26-14/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyKGPRSNSVDQLLQL-UHFFFAOYSA-N
XLogP5.83
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 16874721) is 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2ccc(Cl)c(Cl)c2)c2c(n1Cc1cccs1)CCCC2.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is KGPRSNSVDQLLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2OS2/c21-16-8-7-13(10-17(16)22)12-27-19-15-5-1-2-6-18(15)24(20(25)23-19)11-14-4-3-9-26-14/h3-4,7-10H,1-2,5-6,11-12H2.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 437.42 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfanyl]-1-(thiophen-2-ylmethyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 16874721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).