ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate

C20H23N3O4S — CID 27555107

IUPACethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2c1=O
InChIInChI=1S/C20H23N3O4S/c1-3-9-23-18(25)15-6-5-14(12-16(15)21-20(23)28)17(24)22-10-7-13(8-11-22)19(26)27-4-2/h3,5-6,12-13H,1,4,7-11H2,2H3,(H,21,28)
InChIKeyZMCSCNLWDQPMKI-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.66
Rot. Bonds5

About ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate

ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate (PubChem CID 27555107) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
PubChem CID27555107
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Nameethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
SMILESC=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2c1=O
InChIInChI=1S/C20H23N3O4S/c1-3-9-23-18(25)15-6-5-14(12-16(15)21-20(23)28)17(24)22-10-7-13(8-11-22)19(26)27-4-2/h3,5-6,12-13H,1,4,7-11H2,2H3,(H,21,28)
InChIKeyZMCSCNLWDQPMKI-UHFFFAOYSA-N
XLogP2.66
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(4-methylpiperazine-1-carbonyl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 55702436
ethyl (3R)-1-(4-oxo-3-propyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-3-carboxylate
CID 7032855
4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 704193
4-oxo-3-prop-2-enyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 55722381
7-(azepane-1-carbonyl)-3-ethyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27659116
3-prop-2-enyl-7-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 35856876
ethyl 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 4093951
ethyl 1-[4-[(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)methyl]cyclohexanecarbonyl]piperidine-4-carboxylate
CID 15995417
ethyl 2,4-dioxo-3-prop-2-enyl-1H-quinazoline-7-carboxylate
CID 53243737
ethyl 1-(1H-indole-6-carbonyl)piperidine-4-carboxylate
CID 39715931
1-(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)piperidine-4-carboxylic acid
CID 119166689
N-(4-ethoxyphenyl)-4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 5128415

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate (CID 27555107) is ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate is C=CCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(=O)OCC)CC3)ccc2c1=O.
What is the InChIKey of ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate?
The InChIKey is ZMCSCNLWDQPMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-3-9-23-18(25)15-6-5-14(12-16(15)21-20(23)28)17(24)22-10-7-13(8-11-22)19(26)27-4-2/h3,5-6,12-13H,1,4,7-11H2,2H3,(H,21,28).
What are the key properties of ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 27555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).