(2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one

C39H32O4S — CID 163184656

IUPAC(2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1ccc(/C(=C2/Sc3ccccc3C2=O)C2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C39H32O4S/c1-24-11-5-8-14-30(24)39(31-15-9-6-12-26(31)21-27-22-33(42-3)34(43-4)23-32(27)39)36(25-17-19-28(41-2)20-18-25)38-37(40)29-13-7-10-16-35(29)44-38/h5-20,22-23H,21H2,1-4H3/b38-36-
InChIKeyOABGJGQHMLFTTR-WASYMBJWSA-N
MW596.75 g/mol
LogP8.66
Rot. Bonds6

About (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one

(2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one (PubChem CID 163184656) has the molecular formula C39H32O4S and a molecular weight of 596.75 g/mol. Its IUPAC name is (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one.

Molecular Properties

Compound Name(2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one
PubChem CID163184656
Molecular FormulaC39H32O4S
Molecular Weight596.75 g/mol
Exact Mass596.20
IUPAC Name(2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one
SMILESCOc1ccc(/C(=C2/Sc3ccccc3C2=O)C2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C39H32O4S/c1-24-11-5-8-14-30(24)39(31-15-9-6-12-26(31)21-27-22-33(42-3)34(43-4)23-32(27)39)36(25-17-19-28(41-2)20-18-25)38-37(40)29-13-7-10-16-35(29)44-38/h5-20,22-23H,21H2,1-4H3/b38-36-
InChIKeyOABGJGQHMLFTTR-WASYMBJWSA-N
XLogP8.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(9Z)-9-[(3,4-dimethoxyphenyl)methylidene]benzo[f][1]benzothiol-4-one
CID 16098995
2-(6-Methoxynaphthalen-2-yl)-4H-thiochromen-4-one
CID 44606663
3-(4-Tert-butylphenyl)-1-(4-methoxyphenyl)thioxanthen-9-one
CID 101810212
3-Methoxy-(e)-16-phenacylethenyl-17-(thien-3-yl)estra-1,3,5(10),16-tetraene
CID 129696635
5,6-dimethoxy-1-(4-methoxyphenyl)-2,3-bis(phenylthio)-8-(trimethylsilyl)-9H-indeno[2,1-b]fluoranthen-9-one
CID 133053911
(2E)-3-(6-Methoxynaphthalen-2-yl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
CID 139084135
(2,3-Dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)(4-methoxyphenyl)methanone
CID 163184652
3-(2,3-Dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)-3-(4-methoxyphenyl)-1-(2-(methylthio)phenyl)prop-2-en-1-one
CID 163184654
3-((S)-2,3-dimethoxy-9-(o-tolyl)-9,10-dihydroanthracen-9-yl)-3-(4-methoxyphenyl)-1-(2-(methylsulfinyl)phenyl)prop-2-en-1-one
CID 163184655
(6aS)-11-(4-methoxyphenyl)-6a-[(4-methylphenyl)sulfonylmethyl]-6H-benzo[a]fluoren-5-one
CID 164668200
2-[3-(1-naphthylmethoxy)benzylidene]-1-benzothiophen-3(2H)-one
CID 5289854
3-O-Methyl-16-benzoylethenyl-17-(thien-3-yl)-estra-1,5(10),16-tetraen-3-ol
CID 45027910

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one?
The IUPAC name of (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one (CID 163184656) is (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one.
What is the SMILES notation for (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one?
The canonical SMILES for (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one is COc1ccc(/C(=C2/Sc3ccccc3C2=O)C2(c3ccccc3C)c3ccccc3Cc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one?
The InChIKey is OABGJGQHMLFTTR-WASYMBJWSA-N. The full InChI is InChI=1S/C39H32O4S/c1-24-11-5-8-14-30(24)39(31-15-9-6-12-26(31)21-27-22-33(42-3)34(43-4)23-32(27)39)36(25-17-19-28(41-2)20-18-25)38-37(40)29-13-7-10-16-35(29)44-38/h5-20,22-23H,21H2,1-4H3/b38-36-.
What are the key properties of (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one?
(2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one has a molecular weight of 596.75 g/mol, XLogP of 8.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[2,3-dimethoxy-9-(2-methylphenyl)-10H-anthracen-9-yl]-(4-methoxyphenyl)methylidene]-1-benzothiophen-3-one is sourced from PubChem (CID 163184656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).