S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C14H14N4O2S — CID 168707385

IUPACS-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(N)nc3ccccc23)C1
InChIInChI=1S/C14H14N4O2S/c1-8(19)21-9-6-12(20)18(7-9)13-10-4-2-3-5-11(10)16-14(15)17-13/h2-5,9H,6-7H2,1H3,(H2,15,16,17)
InChIKeyFAKSLWBTENSTEU-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.60
Rot. Bonds2

About S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168707385) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168707385
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC NameS-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2nc(N)nc3ccccc23)C1
InChIInChI=1S/C14H14N4O2S/c1-8(19)21-9-6-12(20)18(7-9)13-10-4-2-3-5-11(10)16-14(15)17-13/h2-5,9H,6-7H2,1H3,(H2,15,16,17)
InChIKeyFAKSLWBTENSTEU-UHFFFAOYSA-N
XLogP1.60
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-Cyclopentyl-2-(2-propyl-quinazolin-4-ylsulfanyl)-acetamide
CID 1442575
N-butyl-2-(2-propylquinazolin-4-yl)sulfanylacetamide
CID 3221482
5,5-Dimethyl-3-[4-[1-(2-quinolinyl)-4-piperazinyl]butyl]-4-thiazolidinone
CID 10597030
3-[4-[1-(2-Quinolinyl)-4-piperazinyl]butyl]-4-thiazolidinone
CID 10619179
2-(2-Ethyl-quinazolin-4-ylsulfanyl)-1-pyrrolidin-1-yl-ethanone
CID 652846
2-(2-Tert-butylquinazolin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 1442380
1-{4-[2-(Thiophen-2-yl)quinazolin-4-yl]piperazin-1-yl}ethan-1-one
CID 2469159
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-(2-phenylquinazolin-4-yl)amino]acetamide
CID 2997726
N-benzyl-2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-N-methylacetamide
CID 4390753
1-(Pyrrolidin-1-yl)-2-(quinazolin-4-ylthio)ethanone
CID 4551247
2-[4-(benzylamino)quinazolin-2-yl]sulfanyl-N-butyl-N-methylacetamide
CID 4646240
2-[4-(Benzylamino)quinazolin-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 6616421

Frequently Asked Questions

What is the IUPAC name of S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168707385) is S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2nc(N)nc3ccccc23)C1.
What is the InChIKey of S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is FAKSLWBTENSTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8(19)21-9-6-12(20)18(7-9)13-10-4-2-3-5-11(10)16-14(15)17-13/h2-5,9H,6-7H2,1H3,(H2,15,16,17).
What are the key properties of S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 302.36 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(2-aminoquinazolin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168707385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).