propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate

C18H18N2O2S2 — CID 1442698

IUPACpropan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIInChI=1S/C18H18N2O2S2/c1-12(2)22-17(21)11-24-18-14-7-3-4-8-15(14)19-16(20-18)10-13-6-5-9-23-13/h3-9,12H,10-11H2,1-2H3
InChIKeyXHTBHDMKIJBMQF-UHFFFAOYSA-N
MW358.49 g/mol
LogP4.33
Rot. Bonds6

About propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate

propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate (PubChem CID 1442698) has the molecular formula C18H18N2O2S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate
PubChem CID1442698
Molecular FormulaC18H18N2O2S2
Molecular Weight358.49 g/mol
Exact Mass358.08
IUPAC Namepropan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nc(Cc2cccs2)nc2ccccc12
InChIInChI=1S/C18H18N2O2S2/c1-12(2)22-17(21)11-24-18-14-7-3-4-8-15(14)19-16(20-18)10-13-6-5-9-23-13/h3-9,12H,10-11H2,1-2H3
InChIKeyXHTBHDMKIJBMQF-UHFFFAOYSA-N
XLogP4.33
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate (CID 1442698) is propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate is CC(C)OC(=O)CSc1nc(Cc2cccs2)nc2ccccc12.
What is the InChIKey of propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate?
The InChIKey is XHTBHDMKIJBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S2/c1-12(2)22-17(21)11-24-18-14-7-3-4-8-15(14)19-16(20-18)10-13-6-5-9-23-13/h3-9,12H,10-11H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate?
propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate has a molecular weight of 358.49 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-(thiophen-2-ylmethyl)quinazolin-4-yl]sulfanylacetate is sourced from PubChem (CID 1442698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).