ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate

C30H28N4O5S — CID 6615989

IUPACethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1
InChIInChI=1S/C30H28N4O5S/c1-2-39-30(38)33-17-15-32(16-18-33)27(36)22-13-14-24-25(19-22)31-29(34(28(24)37)23-11-7-4-8-12-23)40-20-26(35)21-9-5-3-6-10-21/h3-14,19H,2,15-18,20H2,1H3
InChIKeyQFYPYBVSKABCOV-UHFFFAOYSA-N
MW556.64 g/mol
LogP4.28
Rot. Bonds7

About ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate (PubChem CID 6615989) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate
PubChem CID6615989
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Nameethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1
InChIInChI=1S/C30H28N4O5S/c1-2-39-30(38)33-17-15-32(16-18-33)27(36)22-13-14-24-25(19-22)31-29(34(28(24)37)23-11-7-4-8-12-23)40-20-26(35)21-9-5-3-6-10-21/h3-14,19H,2,15-18,20H2,1H3
InChIKeyQFYPYBVSKABCOV-UHFFFAOYSA-N
XLogP4.28
TPSA101.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate with MolForge

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Related Compounds

7-(4-methylpiperazine-1-carbonyl)-2-phenacylsulfanyl-3-phenylquinazolin-4-one
CID 23992941
1-[4-oxo-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carbonyl]piperidine-4-carboxamide
CID 4605488
methyl 4-oxo-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2575065
N-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-oxo-2-phenacylsulfanylquinazoline-7-carboxamide
CID 46284287
2-benzylsulfanyl-3-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)quinazolin-4-one
CID 46362524
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(3-methoxyphenyl)quinazolin-4-one
CID 16533078
methyl 4-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-3-phenylquinazoline-7-carboxylate
CID 2574905
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
6-bromo-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2983129
3-(3,5-dimethylphenyl)-2-[(4-methylphenyl)methylsulfanyl]-7-(pyrrolidine-1-carbonyl)quinazolin-4-one
CID 46362368
6-ethyl-2-phenacylsulfanyl-3-phenylthieno[2,3-d]pyrimidin-4-one
CID 1049646
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate (CID 6615989) is ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc3c(=O)n(-c4ccccc4)c(SCC(=O)c4ccccc4)nc3c2)CC1.
What is the InChIKey of ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate?
The InChIKey is QFYPYBVSKABCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-2-39-30(38)33-17-15-32(16-18-33)27(36)22-13-14-24-25(19-22)31-29(34(28(24)37)23-11-7-4-8-12-23)40-20-26(35)21-9-5-3-6-10-21/h3-14,19H,2,15-18,20H2,1H3.
What are the key properties of ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-2-phenacylsulfanyl-3-phenylquinazoline-7-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 6615989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).