ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate

C17H24N4O4S — CID 7185502

IUPACethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)CC1
InChIInChI=1S/C17H24N4O4S/c1-2-25-17(24)21-9-7-20(8-10-21)14(22)11-26-15-12-5-3-4-6-13(12)18-16(23)19-15/h2-11H2,1H3,(H,18,19,23)
InChIKeyPZJVHLGBTRABNV-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.04
Rot. Bonds4

About ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate (PubChem CID 7185502) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate
PubChem CID7185502
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Nameethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)CC1
InChIInChI=1S/C17H24N4O4S/c1-2-25-17(24)21-9-7-20(8-10-21)14(22)11-26-15-12-5-3-4-6-13(12)18-16(23)19-15/h2-11H2,1H3,(H,18,19,23)
InChIKeyPZJVHLGBTRABNV-UHFFFAOYSA-N
XLogP1.04
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate (CID 7185502) is ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CSc2nc(=O)[nH]c3c2CCCC3)CC1.
What is the InChIKey of ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
The InChIKey is PZJVHLGBTRABNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-2-25-17(24)21-9-7-20(8-10-21)14(22)11-26-15-12-5-3-4-6-13(12)18-16(23)19-15/h2-11H2,1H3,(H,18,19,23).
What are the key properties of ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-4-yl)sulfanyl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 7185502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).