ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

C34H32N2O6S2 — CID 90450659

IUPACditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCc1sc(C2=C3C(=O)N(C(=O)OC(C)(C)C)C(c4sc(C)c5ccccc45)=C3C(=O)N2C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C34H32N2O6S2/c1-17-19-13-9-11-15-21(19)27(43-17)25-23-24(30(38)35(25)31(39)41-33(3,4)5)26(36(29(23)37)32(40)42-34(6,7)8)28-22-16-12-10-14-20(22)18(2)44-28/h9-16H,1-8H3
InChIKeyKTTSSDZKVNPBIH-UHFFFAOYSA-N
MW628.77 g/mol
LogP8.41
Rot. Bonds2

About ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate

ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (PubChem CID 90450659) has the molecular formula C34H32N2O6S2 and a molecular weight of 628.77 g/mol. Its IUPAC name is ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
PubChem CID90450659
Molecular FormulaC34H32N2O6S2
Molecular Weight628.77 g/mol
Exact Mass628.17
IUPAC Nameditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
SMILESCc1sc(C2=C3C(=O)N(C(=O)OC(C)(C)C)C(c4sc(C)c5ccccc45)=C3C(=O)N2C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C34H32N2O6S2/c1-17-19-13-9-11-15-21(19)27(43-17)25-23-24(30(38)35(25)31(39)41-33(3,4)5)26(36(29(23)37)32(40)42-34(6,7)8)28-22-16-12-10-14-20(22)18(2)44-28/h9-16H,1-8H3
InChIKeyKTTSSDZKVNPBIH-UHFFFAOYSA-N
XLogP8.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
ditert-butyl 4-[5-[2,5-bis[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrol-4-yl]-4-tri(propan-2-yl)silylthiophen-2-yl]-3,6-dioxo-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 122385816
[deuterio(oxoboranyl)methyl]-phosphanylphosphane;ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate;methane
CID 161238424
ditert-butyl 1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 90450697
ditert-butyl 4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-1-[5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 59629051
ditert-butyl 6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-7,18-dicarboxylate
CID 132917512
bis(2-methylbutan-2-yl) 4-(4-tert-butylphenyl)-3,6-dioxo-1-phenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 20743201
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CID 155208116
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CID 58777962
14-O-tert-butyl 12-O,13-O-dimethyl 9-thia-14-azatetracyclo[9.2.1.02,10.03,8]tetradeca-2(10),3,5,7,12-pentaene-12,13,14-tricarboxylate
CID 101230948
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CID 166899485

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The IUPAC name of ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate (CID 90450659) is ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is Cc1sc(C2=C3C(=O)N(C(=O)OC(C)(C)C)C(c4sc(C)c5ccccc45)=C3C(=O)N2C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
The InChIKey is KTTSSDZKVNPBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O6S2/c1-17-19-13-9-11-15-21(19)27(43-17)25-23-24(30(38)35(25)31(39)41-33(3,4)5)26(36(29(23)37)32(40)42-34(6,7)8)28-22-16-12-10-14-20(22)18(2)44-28/h9-16H,1-8H3.
What are the key properties of ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate?
ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate has a molecular weight of 628.77 g/mol, XLogP of 8.41, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1,4-bis(3-methyl-2-benzothiophen-1-yl)-3,6-dioxopyrrolo[3,4-c]pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 90450659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).