3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one

C62H92N4O2S4 — CID 91446243

IUPAC3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5ccc6cc(C(C)(C)N)sc6c5s4)s3)N(CC(CCCCCC)CCCCCCCC)C(O)C2=C1c1ccc(C(C)(C)N)s1
InChIInChI=1S/C62H92N4O2S4/c1-9-13-17-21-23-27-31-43(29-25-19-15-11-3)41-65-55(48-36-35-47(69-48)50-39-45-33-34-46-40-52(62(7,8)64)72-58(46)57(45)71-50)53-54(60(65)68)56(49-37-38-51(70-49)61(5,6)63)66(59(53)67)42-44(30-26-20-16-12-4)32-28-24-22-18-14-10-2/h33-40,43-44,60,68H,9-32,41-42,63-64H2,1-8H3
InChIKeyJWZPBEIVQSNOAM-UHFFFAOYSA-N
MW1053.71 g/mol
LogP18.57
Rot. Bonds33

About 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one

3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 91446243) has the molecular formula C62H92N4O2S4 and a molecular weight of 1053.71 g/mol. Its IUPAC name is 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID91446243
Molecular FormulaC62H92N4O2S4
Molecular Weight1053.71 g/mol
Exact Mass1052.61
IUPAC Name3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5ccc6cc(C(C)(C)N)sc6c5s4)s3)N(CC(CCCCCC)CCCCCCCC)C(O)C2=C1c1ccc(C(C)(C)N)s1
InChIInChI=1S/C62H92N4O2S4/c1-9-13-17-21-23-27-31-43(29-25-19-15-11-3)41-65-55(48-36-35-47(69-48)50-39-45-33-34-46-40-52(62(7,8)64)72-58(46)57(45)71-50)53-54(60(65)68)56(49-37-38-51(70-49)61(5,6)63)66(59(53)67)42-44(30-26-20-16-12-4)32-28-24-22-18-14-10-2/h33-40,43-44,60,68H,9-32,41-42,63-64H2,1-8H3
InChIKeyJWZPBEIVQSNOAM-UHFFFAOYSA-N
XLogP18.57
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.71
LogP ≤ 518.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
3,6-bis[5-(1-benzofuran-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 122607713
2,5-bis(2-decyltetradecyl)-1,4-bis(5-iodothiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 122226969
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
1-[5-(10-tert-butyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146226217
4-[5-(5-tert-butyl-3-hexylthiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[3-[5-[5-(5-tert-butylthiophen-2-yl)-3-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-2,3-dimethylbutan-2-yl]thiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91174048
2,5-bis(2-hexyldecyl)-4-[5-(4-methylphenyl)thiophen-2-yl]-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 67952901
4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-1-[5-[5-[5-[4-[5-(1-benzothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-ethylhexyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 102502113
1-[5-[5-(5-aminothiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-butyloctyl)-4-[5-[5-[5-(methylamino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 146360741
1-(1-benzothiophen-2-yl)-4-[5-[1-(1-benzothiophen-2-yl)-2,5-bis(2-hexyldecyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thieno[3,2-b]thiophen-2-yl]-5-(2-hexyldecyl)-2-(2-pentyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 89426830
tert-butyl-[5-[4-[5-(tert-butyl-λ2-stannanyl)thiophen-2-yl]-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]thiophen-2-yl]tin
CID 166519230
4-(5-bromothiophen-2-yl)-5-(2-hexyldecyl)-2-(2-hexylnonyl)-1-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 123572038

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 91446243) is 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one is CCCCCCCCC(CCCCCC)CN1C(=O)C2=C(c3ccc(-c4cc5ccc6cc(C(C)(C)N)sc6c5s4)s3)N(CC(CCCCCC)CCCCCCCC)C(O)C2=C1c1ccc(C(C)(C)N)s1.
What is the InChIKey of 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is JWZPBEIVQSNOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92N4O2S4/c1-9-13-17-21-23-27-31-43(29-25-19-15-11-3)41-65-55(48-36-35-47(69-48)50-39-45-33-34-46-40-52(62(7,8)64)72-58(46)57(45)71-50)53-54(60(65)68)56(49-37-38-51(70-49)61(5,6)63)66(59(53)67)42-44(30-26-20-16-12-4)32-28-24-22-18-14-10-2/h33-40,43-44,60,68H,9-32,41-42,63-64H2,1-8H3.
What are the key properties of 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one?
3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 1053.71 g/mol, XLogP of 18.57, 33 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(2-aminopropan-2-yl)thieno[3,2-g][1]benzothiol-7-yl]thiophen-2-yl]-6-[5-(2-aminopropan-2-yl)thiophen-2-yl]-2,5-bis(2-hexyldecyl)-1-hydroxy-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 91446243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).