2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

C21H18N2O2S2 — CID 155557032

IUPAC2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESCOc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1cccs1
InChIInChI=1S/C21H18N2O2S2/c1-25-19-11-5-2-7-15(19)14-27-21-22-18-10-4-3-9-17(18)20(24)23(21)13-16-8-6-12-26-16/h2-12H,13-14H2,1H3
InChIKeyMDLMGGMPEXUYSF-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.81
Rot. Bonds6

About 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one

2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (PubChem CID 155557032) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
PubChem CID155557032
Molecular FormulaC21H18N2O2S2
Molecular Weight394.52 g/mol
Exact Mass394.08
IUPAC Name2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
SMILESCOc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1cccs1
InChIInChI=1S/C21H18N2O2S2/c1-25-19-11-5-2-7-15(19)14-27-21-22-18-10-4-3-9-17(18)20(24)23(21)13-16-8-6-12-26-16/h2-12H,13-14H2,1H3
InChIKeyMDLMGGMPEXUYSF-UHFFFAOYSA-N
XLogP4.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one (CID 155557032) is 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is COc1ccccc1CSc1nc2ccccc2c(=O)n1Cc1cccs1.
What is the InChIKey of 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
The InChIKey is MDLMGGMPEXUYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c1-25-19-11-5-2-7-15(19)14-27-21-22-18-10-4-3-9-17(18)20(24)23(21)13-16-8-6-12-26-16/h2-12H,13-14H2,1H3.
What are the key properties of 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one?
2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one has a molecular weight of 394.52 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxyphenyl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 155557032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).