acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate

C53H43N3O6S2 — CID 158794987

IUPACacetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate
SMILESCC#N.CCC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C(=O)O)=C23)cc1.CCC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C(=O)OC)=C23)cc1
InChIInChI=1S/C26H21NO3S.C25H19NO3S.C2H3N/c1-4-14(2)15-8-10-16(11-9-15)31-20-13-12-18-21-17(20)6-5-7-19(21)24-22(18)23(25(28)27-24)26(29)30-3;1-3-13(2)14-7-9-15(10-8-14)30-19-12-11-17-20-16(19)5-4-6-18(20)23-21(17)22(25(28)29)24(27)26-23;1-2-3/h5-14H,4H2,1-3H3;4-13H,3H2,1-2H3,(H,28,29);1H3
InChIKeyISTGRHUUHGTRQM-UHFFFAOYSA-N
MW882.08 g/mol
LogP11.99
Rot. Bonds10

About acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate

acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate (PubChem CID 158794987) has the molecular formula C53H43N3O6S2 and a molecular weight of 882.08 g/mol. Its IUPAC name is acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate.

Molecular Properties

Compound Nameacetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate
PubChem CID158794987
Molecular FormulaC53H43N3O6S2
Molecular Weight882.08 g/mol
Exact Mass881.26
IUPAC Nameacetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate
SMILESCC#N.CCC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C(=O)O)=C23)cc1.CCC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C(=O)OC)=C23)cc1
InChIInChI=1S/C26H21NO3S.C25H19NO3S.C2H3N/c1-4-14(2)15-8-10-16(11-9-15)31-20-13-12-18-21-17(20)6-5-7-19(21)24-22(18)23(25(28)27-24)26(29)30-3;1-3-13(2)14-7-9-15(10-8-14)30-19-12-11-17-20-16(19)5-4-6-18(20)23-21(17)22(25(28)29)24(27)26-23;1-2-3/h5-14H,4H2,1-3H3;4-13H,3H2,1-2H3,(H,28,29);1H3
InChIKeyISTGRHUUHGTRQM-UHFFFAOYSA-N
XLogP11.99
TPSA146.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.08
LogP ≤ 511.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The IUPAC name of acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate (CID 158794987) is acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate.
What is the SMILES notation for acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The canonical SMILES for acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate is CC#N.CCC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C(=O)O)=C23)cc1.CCC(C)c1ccc(Sc2ccc3c4c(cccc24)C2=NC(=O)C(C(=O)OC)=C23)cc1.
What is the InChIKey of acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
The InChIKey is ISTGRHUUHGTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO3S.C25H19NO3S.C2H3N/c1-4-14(2)15-8-10-16(11-9-15)31-20-13-12-18-21-17(20)6-5-7-19(21)24-22(18)23(25(28)27-24)26(29)30-3;1-3-13(2)14-7-9-15(10-8-14)30-19-12-11-17-20-16(19)5-4-6-18(20)23-21(17)22(25(28)29)24(27)26-23;1-2-3/h5-14H,4H2,1-3H3;4-13H,3H2,1-2H3,(H,28,29);1H3.
What are the key properties of acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate?
acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate has a molecular weight of 882.08 g/mol, XLogP of 11.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylic acid;methyl 3-(4-butan-2-ylphenyl)sulfanyl-8-oxoacenaphthyleno[1,2-b]pyrrole-9-carboxylate is sourced from PubChem (CID 158794987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).