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

C25H25N3OS2 — CID 1187956

IUPAC1-[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
SMILESCc1cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c(C)n1CCc1ccccc1
InChIInChI=1S/C25H25N3OS2/c1-16-13-20(17(2)28(16)12-11-18-7-4-3-5-8-18)21(29)14-30-24-23-19-9-6-10-22(19)31-25(23)27-15-26-24/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3
InChIKeyRBKQBICZXYKFIP-UHFFFAOYSA-N
MW447.63 g/mol
LogP5.82
Rot. Bonds7

About 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

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 (PubChem CID 1187956) has the molecular formula C25H25N3OS2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID1187956
Molecular FormulaC25H25N3OS2
Molecular Weight447.63 g/mol
Exact Mass447.14
IUPAC Name1-[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
SMILESCc1cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c(C)n1CCc1ccccc1
InChIInChI=1S/C25H25N3OS2/c1-16-13-20(17(2)28(16)12-11-18-7-4-3-5-8-18)21(29)14-30-24-23-19-9-6-10-22(19)31-25(23)27-15-26-24/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3
InChIKeyRBKQBICZXYKFIP-UHFFFAOYSA-N
XLogP5.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.63
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
N-(4-phenylbutan-2-yl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)acetamide
CID 4809706
1-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 3440545
N-benzyl-N-methyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7886472
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-(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
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
1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 4596542
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
1-(1H-pyrrol-2-yl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)ethanone
CID 112783305
ethyl 3-phenyl-2-[[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetyl]amino]propanoate
CID 4714209

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)CSc2ncnc3sc4c(c23)CCC4)c(C)n1CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RBKQBICZXYKFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS2/c1-16-13-20(17(2)28(16)12-11-18-7-4-3-5-8-18)21(29)14-30-24-23-19-9-6-10-22(19)31-25(23)27-15-26-24/h3-5,7-8,13,15H,6,9-12,14H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 447.63 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1187956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).