2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

C19H20N2O3S2 — CID 18195313

IUPAC2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)s1
InChIInChI=1S/C19H20N2O3S2/c1-2-13-8-9-17(26-13)16(23)12-25-19-20-15-7-4-3-6-14(15)18(24)21(19)10-5-11-22/h3-4,6-9,22H,2,5,10-12H2,1H3
InChIKeyQCTRBLIZRUWODL-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.38
Rot. Bonds8

About 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one

2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (PubChem CID 18195313) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
PubChem CID18195313
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
SMILESCCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)s1
InChIInChI=1S/C19H20N2O3S2/c1-2-13-8-9-17(26-13)16(23)12-25-19-20-15-7-4-3-6-14(15)18(24)21(19)10-5-11-22/h3-4,6-9,22H,2,5,10-12H2,1H3
InChIKeyQCTRBLIZRUWODL-UHFFFAOYSA-N
XLogP3.38
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The IUPAC name of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one (CID 18195313) is 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is CCc1ccc(C(=O)CSc2nc3ccccc3c(=O)n2CCCO)s1.
What is the InChIKey of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
The InChIKey is QCTRBLIZRUWODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-2-13-8-9-17(26-13)16(23)12-25-19-20-15-7-4-3-6-14(15)18(24)21(19)10-5-11-22/h3-4,6-9,22H,2,5,10-12H2,1H3.
What are the key properties of 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one?
2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one has a molecular weight of 388.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]sulfanyl-3-(3-hydroxypropyl)quinazolin-4-one is sourced from PubChem (CID 18195313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).