ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate

C23H22N4O3S — CID 92694630

IUPACethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n2c4ccccc4nc32)C1
InChIInChI=1S/C23H22N4O3S/c1-2-30-22(29)15-6-5-11-26(13-15)21(28)14-9-10-16-18(12-14)25-23(31)27-19-8-4-3-7-17(19)24-20(16)27/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,25,31)/t15-/m0/s1
InChIKeyPPTIHWQWLOBJSY-HNNXBMFYSA-N
MW434.52 g/mol
LogP4.11
Rot. Bonds3

About ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate

ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate (PubChem CID 92694630) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate
PubChem CID92694630
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Nameethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n2c4ccccc4nc32)C1
InChIInChI=1S/C23H22N4O3S/c1-2-30-22(29)15-6-5-11-26(13-15)21(28)14-9-10-16-18(12-14)25-23(31)27-19-8-4-3-7-17(19)24-20(16)27/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,25,31)/t15-/m0/s1
InChIKeyPPTIHWQWLOBJSY-HNNXBMFYSA-N
XLogP4.11
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-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 1-[3-[(2-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 4093951
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl (3R)-1-(4-benzoylbenzoyl)piperidine-3-carboxylate
CID 30283825
ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
CID 93301680
ethyl (3S)-1-(1H-indole-2-carbonyl)piperidine-3-carboxylate
CID 29206160
ethyl (3R)-1-(2-hydroxy-6-oxo-1H-pyridine-4-carbonyl)piperidine-3-carboxylate
CID 115538799
ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 41089520
ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
CID 31463500
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1H-quinazoline-7-carbonyl)piperidine-4-carboxylate
CID 27555107

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate (CID 92694630) is ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc3c(c2)[nH]c(=S)n2c4ccccc4nc32)C1.
What is the InChIKey of ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is PPTIHWQWLOBJSY-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-30-22(29)15-6-5-11-26(13-15)21(28)14-9-10-16-18(12-14)25-23(31)27-19-8-4-3-7-17(19)24-20(16)27/h3-4,7-10,12,15H,2,5-6,11,13H2,1H3,(H,25,31)/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate?
ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(6-sulfanylidene-5H-benzimidazolo[1,2-c]quinazoline-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 92694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).