8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one

C51H34O6S — CID 143912487

IUPAC8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one
SMILESC=C(c1ccccc1)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccccc1.Cc1cc(=O)oc2c1ccc1oc(C(=S)c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C26H18O3.C25H16O3S/c1-16-15-22(27)29-26-20(16)13-14-21-24(26)23(19-11-7-4-8-12-19)25(28-21)17(2)18-9-5-3-6-10-18;1-15-14-20(26)28-23-18(15)12-13-19-22(23)21(16-8-4-2-5-9-16)24(27-19)25(29)17-10-6-3-7-11-17/h3-15H,2H2,1H3;2-14H,1H3
InChIKeyAFDUXHRPPICEBR-UHFFFAOYSA-N
MW774.89 g/mol
LogP12.86
Rot. Bonds6

About 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one

8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one (PubChem CID 143912487) has the molecular formula C51H34O6S and a molecular weight of 774.89 g/mol. Its IUPAC name is 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one
PubChem CID143912487
Molecular FormulaC51H34O6S
Molecular Weight774.89 g/mol
Exact Mass774.21
IUPAC Name8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one
SMILESC=C(c1ccccc1)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccccc1.Cc1cc(=O)oc2c1ccc1oc(C(=S)c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C26H18O3.C25H16O3S/c1-16-15-22(27)29-26-20(16)13-14-21-24(26)23(19-11-7-4-8-12-19)25(28-21)17(2)18-9-5-3-6-10-18;1-15-14-20(26)28-23-18(15)12-13-19-22(23)21(16-8-4-2-5-9-16)24(27-19)25(29)17-10-6-3-7-11-17/h3-15H,2H2,1H3;2-14H,1H3
InChIKeyAFDUXHRPPICEBR-UHFFFAOYSA-N
XLogP12.86
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.89
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-9-phenyl-8-[(E)-C-phenylcarbonohydrazonoyl]furo[2,3-h]chromen-2-one
CID 44600693
4-methyl-8-(3-methylbenzoyl)-9-phenylfuro[2,3-h]chromen-2-one
CID 44554561
8-benzoyl-9-(4-fluorophenyl)-4-methylfuro[2,3-h]chromen-2-one
CID 44599243
8-[4-(dimethylamino)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 58008436
3-(4-methyl-2-oxo-9-phenylfuro[2,3-h]chromene-8-carbonyl)benzonitrile
CID 44554728
8-(2,5-difluorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44555207
3-(8-benzoyl-4-methyl-2-oxofuro[2,3-h]chromen-9-yl)benzonitrile
CID 44599406
8-(2,4-dichlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44555055
8-(3-but-3-enoxybenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600205
8-[3-(3-chloropropoxy)benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44600052
8-benzoyl-4,9-diphenylfuro[2,3-h]chromen-2-one
CID 44553869
8-[3-[2-(dimethylamino)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
CID 44552830

Frequently Asked Questions

What is the IUPAC name of 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one?
The IUPAC name of 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one (CID 143912487) is 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one.
What is the SMILES notation for 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one?
The canonical SMILES for 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one is C=C(c1ccccc1)c1oc2ccc3c(C)cc(=O)oc3c2c1-c1ccccc1.Cc1cc(=O)oc2c1ccc1oc(C(=S)c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one?
The InChIKey is AFDUXHRPPICEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O3.C25H16O3S/c1-16-15-22(27)29-26-20(16)13-14-21-24(26)23(19-11-7-4-8-12-19)25(28-21)17(2)18-9-5-3-6-10-18;1-15-14-20(26)28-23-18(15)12-13-19-22(23)21(16-8-4-2-5-9-16)24(27-19)25(29)17-10-6-3-7-11-17/h3-15H,2H2,1H3;2-14H,1H3.
What are the key properties of 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one?
8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one has a molecular weight of 774.89 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenecarbonothioyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one;4-methyl-9-phenyl-8-(1-phenylethenyl)furo[2,3-h]chromen-2-one is sourced from PubChem (CID 143912487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).