diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

C35H33N3O6S2 — CID 3916809

IUPACdiethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESC=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C35H33N3O6S2/c1-6-14-37-32(40)28-19-30(23-12-10-9-11-13-23)46-31(28)36-35(37)45-20-29(39)27-15-21(4)38(22(27)5)26-17-24(33(41)43-7-2)16-25(18-26)34(42)44-8-3/h6,9-13,15-19H,1,7-8,14,20H2,2-5H3
InChIKeyUHNUKKPUACZTRO-UHFFFAOYSA-N
MW655.80 g/mol
LogP7.05
Rot. Bonds12

About diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate

diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 3916809) has the molecular formula C35H33N3O6S2 and a molecular weight of 655.80 g/mol. Its IUPAC name is diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID3916809
Molecular FormulaC35H33N3O6S2
Molecular Weight655.80 g/mol
Exact Mass655.18
IUPAC Namediethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESC=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2C)nc2sc(-c3ccccc3)cc2c1=O
InChIInChI=1S/C35H33N3O6S2/c1-6-14-37-32(40)28-19-30(23-12-10-9-11-13-23)46-31(28)36-35(37)45-20-29(39)27-15-21(4)38(22(27)5)26-17-24(33(41)43-7-2)16-25(18-26)34(42)44-8-3/h6,9-13,15-19H,1,7-8,14,20H2,2-5H3
InChIKeyUHNUKKPUACZTRO-UHFFFAOYSA-N
XLogP7.05
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

diethyl 5-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 3332906
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 7886144
ethyl 2-[2,5-dimethyl-3-[2-[(4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;toluene
CID 22693817
N-(2-methylpropyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 7558194
N-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]-2-phenylacetamide
CID 16568952
2-[2-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-3,6-diphenylthieno[2,3-d]pyrimidin-4-one
CID 4665758
N-(2-methyl-4-oxopentan-3-yl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55484043
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2084323
1-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-prop-2-enyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2546628
N-(2,5-difluorophenyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 55320152
N-(ethylcarbamoyl)-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 42970606
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135

Frequently Asked Questions

What is the IUPAC name of diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 3916809) is diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is C=CCn1c(SCC(=O)c2cc(C)n(-c3cc(C(=O)OCC)cc(C(=O)OCC)c3)c2C)nc2sc(-c3ccccc3)cc2c1=O.
What is the InChIKey of diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is UHNUKKPUACZTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N3O6S2/c1-6-14-37-32(40)28-19-30(23-12-10-9-11-13-23)46-31(28)36-35(37)45-20-29(39)27-15-21(4)38(22(27)5)26-17-24(33(41)43-7-2)16-25(18-26)34(42)44-8-3/h6,9-13,15-19H,1,7-8,14,20H2,2-5H3.
What are the key properties of diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate?
diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 655.80 g/mol, XLogP of 7.05, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[2,5-dimethyl-3-[2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 3916809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).