ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

C25H28N4O5S — CID 2937784

IUPACethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1
InChIInChI=1S/C25H28N4O5S/c1-3-34-25(32)28-14-12-17(13-15-28)29-23(31)18-8-4-5-9-19(18)27-24(29)35-16-22(30)26-20-10-6-7-11-21(20)33-2/h4-11,17H,3,12-16H2,1-2H3,(H,26,30)
InChIKeyWTROAVBPRMRWBJ-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.93
Rot. Bonds7

About ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate

ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (PubChem CID 2937784) has the molecular formula C25H28N4O5S and a molecular weight of 496.59 g/mol. Its IUPAC name is ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
PubChem CID2937784
Molecular FormulaC25H28N4O5S
Molecular Weight496.59 g/mol
Exact Mass496.18
IUPAC Nameethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1
InChIInChI=1S/C25H28N4O5S/c1-3-34-25(32)28-14-12-17(13-15-28)29-23(31)18-8-4-5-9-19(18)27-24(29)35-16-22(30)26-20-10-6-7-11-21(20)33-2/h4-11,17H,3,12-16H2,1-2H3,(H,26,30)
InChIKeyWTROAVBPRMRWBJ-UHFFFAOYSA-N
XLogP3.93
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate (CID 2937784) is ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(SCC(=O)Nc3ccccc3OC)nc3ccccc3c2=O)CC1.
What is the InChIKey of ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
The InChIKey is WTROAVBPRMRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O5S/c1-3-34-25(32)28-14-12-17(13-15-28)29-23(31)18-8-4-5-9-19(18)27-24(29)35-16-22(30)26-20-10-6-7-11-21(20)33-2/h4-11,17H,3,12-16H2,1-2H3,(H,26,30).
What are the key properties of ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate?
ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 2937784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).