ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate

C25H27N3O5S — CID 4093951

IUPACethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)C1
InChIInChI=1S/C25H27N3O5S/c1-3-33-24(31)18-8-6-12-27(14-18)22(29)16-10-11-19-20(13-16)26-25(34)28(23(19)30)15-17-7-4-5-9-21(17)32-2/h4-5,7,9-11,13,18H,3,6,8,12,14-15H2,1-2H3,(H,26,34)
InChIKeyYSBKFTJTLUTCQK-UHFFFAOYSA-N
MW481.57 g/mol
LogP3.53
Rot. Bonds6

About ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate

ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate (PubChem CID 4093951) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
PubChem CID4093951
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC Nameethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)C1
InChIInChI=1S/C25H27N3O5S/c1-3-33-24(31)18-8-6-12-27(14-18)22(29)16-10-11-19-20(13-16)26-25(34)28(23(19)30)15-17-7-4-5-9-21(17)32-2/h4-5,7,9-11,13,18H,3,6,8,12,14-15H2,1-2H3,(H,26,34)
InChIKeyYSBKFTJTLUTCQK-UHFFFAOYSA-N
XLogP3.53
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate
CID 92694630
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
ethyl (3R)-1-(4-ethoxy-3-methoxybenzoyl)piperidine-3-carboxylate
CID 94014630
ethyl 1-[4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 46039297
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3S)-1-[3-bromo-4-[(2-methoxyphenyl)methyl]thieno[3,2-b]pyrrole-5-carbonyl]piperidine-3-carboxylate
CID 93327671
ethyl 1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 25162125
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
3-[(2-methoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 3242678
ethyl (3R)-1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)piperidine-3-carboxylate
CID 115538799

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate (CID 4093951) is ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc3c(=O)n(Cc4ccccc4OC)c(=S)[nH]c3c2)C1.
What is the InChIKey of ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate?
The InChIKey is YSBKFTJTLUTCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c1-3-33-24(31)18-8-6-12-27(14-18)22(29)16-10-11-19-20(13-16)26-25(34)28(23(19)30)15-17-7-4-5-9-21(17)32-2/h4-5,7,9-11,13,18H,3,6,8,12,14-15H2,1-2H3,(H,26,34).
What are the key properties of ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate?
ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 4093951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).