2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide

C21H25N3O2S — CID 661841

IUPAC2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H25N3O2S/c1-2-11-24-19(26)17-18(23-20(24)27-13-16(22)25)15-8-4-3-7-14(15)12-21(17)9-5-6-10-21/h3-4,7-8H,2,5-6,9-13H2,1H3,(H2,22,25)
InChIKeyCTMFWSUTSOKYKE-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.27
Rot. Bonds5

About 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide

2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide (PubChem CID 661841) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide.

Molecular Properties

Compound Name2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
PubChem CID661841
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide
SMILESCCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2
InChIInChI=1S/C21H25N3O2S/c1-2-11-24-19(26)17-18(23-20(24)27-13-16(22)25)15-8-4-3-7-14(15)12-21(17)9-5-6-10-21/h3-4,7-8H,2,5-6,9-13H2,1H3,(H2,22,25)
InChIKeyCTMFWSUTSOKYKE-UHFFFAOYSA-N
XLogP3.27
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
The IUPAC name of 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide (CID 661841) is 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide.
What is the SMILES notation for 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
The canonical SMILES for 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide is CCCn1c(SCC(N)=O)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2.
What is the InChIKey of 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
The InChIKey is CTMFWSUTSOKYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-2-11-24-19(26)17-18(23-20(24)27-13-16(22)25)15-8-4-3-7-14(15)12-21(17)9-5-6-10-21/h3-4,7-8H,2,5-6,9-13H2,1H3,(H2,22,25).
What are the key properties of 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide?
2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide has a molecular weight of 383.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-3-propylspiro[6H-benzo[h]quinazoline-5,1'-cyclopentane]-2-yl)sulfanylacetamide is sourced from PubChem (CID 661841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).