ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate

C23H32N4O6S — CID 46370258

IUPACethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1
InChIInChI=1S/C23H32N4O6S/c1-4-31-18-14-16-17(15-19(18)32-5-2)24-22(34)27(21(16)29)9-7-8-20(28)25-10-12-26(13-11-25)23(30)33-6-3/h14-15H,4-13H2,1-3H3,(H,24,34)
InChIKeyOTILZCAYGBPWPO-UHFFFAOYSA-N
MW492.60 g/mol
LogP2.94
Rot. Bonds9

About ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate

ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate (PubChem CID 46370258) has the molecular formula C23H32N4O6S and a molecular weight of 492.60 g/mol. Its IUPAC name is ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
PubChem CID46370258
Molecular FormulaC23H32N4O6S
Molecular Weight492.60 g/mol
Exact Mass492.20
IUPAC Nameethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1
InChIInChI=1S/C23H32N4O6S/c1-4-31-18-14-16-17(15-19(18)32-5-2)24-22(34)27(21(16)29)9-7-8-20(28)25-10-12-26(13-11-25)23(30)33-6-3/h14-15H,4-13H2,1-3H3,(H,24,34)
InChIKeyOTILZCAYGBPWPO-UHFFFAOYSA-N
XLogP2.94
TPSA106.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate (CID 46370258) is ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3cc(OCC)c(OCC)cc3c2=O)CC1.
What is the InChIKey of ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate?
The InChIKey is OTILZCAYGBPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O6S/c1-4-31-18-14-16-17(15-19(18)32-5-2)24-22(34)27(21(16)29)9-7-8-20(28)25-10-12-26(13-11-25)23(30)33-6-3/h14-15H,4-13H2,1-3H3,(H,24,34).
What are the key properties of ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate?
ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate has a molecular weight of 492.60 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(6,7-diethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)butanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46370258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).