dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C20H17N3O5S2 — CID 4846824

IUPACdimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(=S)c3ccccc3[nH]2)cc(C(=O)OC)c1
InChIInChI=1S/C20H17N3O5S2/c1-27-18(25)11-7-12(19(26)28-2)9-13(8-11)21-16(24)10-30-20-22-15-6-4-3-5-14(15)17(29)23-20/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23,29)
InChIKeyGOXYPEVMYJIGBF-UHFFFAOYSA-N
MW443.51 g/mol
LogP3.60
Rot. Bonds6

About dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 4846824) has the molecular formula C20H17N3O5S2 and a molecular weight of 443.51 g/mol. Its IUPAC name is dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID4846824
Molecular FormulaC20H17N3O5S2
Molecular Weight443.51 g/mol
Exact Mass443.06
IUPAC Namedimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nc(=S)c3ccccc3[nH]2)cc(C(=O)OC)c1
InChIInChI=1S/C20H17N3O5S2/c1-27-18(25)11-7-12(19(26)28-2)9-13(8-11)21-16(24)10-30-20-22-15-6-4-3-5-14(15)17(29)23-20/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23,29)
InChIKeyGOXYPEVMYJIGBF-UHFFFAOYSA-N
XLogP3.60
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 5-[[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 18078072
methyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246556
methyl 4-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136617125
3-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]benzoyl chloride
CID 135393737
dimethyl 5-[[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4990658
methyl 2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanyl-4-oxo-1H-quinoline-3-carboxylate
CID 20937709
methyl 2-[[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]amino]-1,3-benzothiazole-5-carboxylate
CID 11964478
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-tert-butylphenyl)acetamide
CID 2387242
dimethyl 5-[[2-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 3953748
methyl 3-[[2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 136687376
methyl 4-[[2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 30484244
dimethyl 5-[[2-(4H-3,1-benzothiazin-2-ylsulfanyl)acetyl]amino]benzene-1,3-dicarboxylate
CID 46626843

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 4846824) is dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nc(=S)c3ccccc3[nH]2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is GOXYPEVMYJIGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S2/c1-27-18(25)11-7-12(19(26)28-2)9-13(8-11)21-16(24)10-30-20-22-15-6-4-3-5-14(15)17(29)23-20/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23,29).
What are the key properties of dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 443.51 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[(4-sulfanylidene-1H-quinazolin-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4846824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).