1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone

C25H25N3O2S2 — CID 3534642

IUPAC1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
SMILESCCOc1ccc(-n2c(C)cc(C(=O)CSc3ncnc4sc5c(c34)CCC5)c2C)cc1
InChIInChI=1S/C25H25N3O2S2/c1-4-30-18-10-8-17(9-11-18)28-15(2)12-20(16(28)3)21(29)13-31-24-23-19-6-5-7-22(19)32-25(23)27-14-26-24/h8-12,14H,4-7,13H2,1-3H3
InChIKeyGHAUJMOBYPMUJD-UHFFFAOYSA-N
MW463.63 g/mol
LogP5.96
Rot. Bonds7

About 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone (PubChem CID 3534642) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
PubChem CID3534642
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
SMILESCCOc1ccc(-n2c(C)cc(C(=O)CSc3ncnc4sc5c(c34)CCC5)c2C)cc1
InChIInChI=1S/C25H25N3O2S2/c1-4-30-18-10-8-17(9-11-18)28-15(2)12-20(16(28)3)21(29)13-31-24-23-19-6-5-7-22(19)32-25(23)27-14-26-24/h8-12,14H,4-7,13H2,1-3H3
InChIKeyGHAUJMOBYPMUJD-UHFFFAOYSA-N
XLogP5.96
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 1187956
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 2133018
1-(2-methoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 7886639
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7820285
1-(4-phenoxyphenyl)-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraen-3-ylsulfanyl)ethanone
CID 2241599
11-[2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 18230807
2-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 4222972
3,3-dimethyl-1-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)butan-2-one
CID 4811977
N-(2-ethoxyphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809707
N-(2-fluoro-4-methylphenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 7886635
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)ethanone
CID 7998731
N-methyl-N-[(2-methylphenyl)methyl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4821746

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone (CID 3534642) is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone.
What is the SMILES notation for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone is CCOc1ccc(-n2c(C)cc(C(=O)CSc3ncnc4sc5c(c34)CCC5)c2C)cc1.
What is the InChIKey of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
The InChIKey is GHAUJMOBYPMUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-4-30-18-10-8-17(9-11-18)28-15(2)12-20(16(28)3)21(29)13-31-24-23-19-6-5-7-22(19)32-25(23)27-14-26-24/h8-12,14H,4-7,13H2,1-3H3.
What are the key properties of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone?
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone has a molecular weight of 463.63 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone is sourced from PubChem (CID 3534642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).