2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione

C33H15NO4S4 — CID 164998146

IUPAC2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
SMILESCn1c2c3sc(C=C4C(=O)c5ccccc5C4=O)cc3sc2c2sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c21
InChIInChI=1S/C33H15NO4S4/c1-34-24-30-22(12-14(39-30)10-20-26(35)16-6-2-3-7-17(16)27(20)36)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-28(37)18-8-4-5-9-19(18)29(21)38/h2-13H,1H3
InChIKeyYBUDALXIDLPCOI-UHFFFAOYSA-N
MW617.75 g/mol
LogP8.81
Rot. Bonds2

About 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione

2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione (PubChem CID 164998146) has the molecular formula C33H15NO4S4 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
PubChem CID164998146
Molecular FormulaC33H15NO4S4
Molecular Weight617.75 g/mol
Exact Mass616.99
IUPAC Name2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
SMILESCn1c2c3sc(C=C4C(=O)c5ccccc5C4=O)cc3sc2c2sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c21
InChIInChI=1S/C33H15NO4S4/c1-34-24-30-22(12-14(39-30)10-20-26(35)16-6-2-3-7-17(16)27(20)36)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-28(37)18-8-4-5-9-19(18)29(21)38/h2-13H,1H3
InChIKeyYBUDALXIDLPCOI-UHFFFAOYSA-N
XLogP8.81
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.75
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione with MolForge

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Related Compounds

(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 165024360
(3Z)-3-[[15-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-9,18-dimethyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]methylidene]indene-1,2-dione
CID 164965337
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
6-[(10-phenyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[d]pyridazine-5,7-dione
CID 176597174
benzyl 6-[(1,3-dioxoinden-2-ylidene)methyl]-14-[(E)-(5-oxo-1H-2-benzoxepin-4-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
CID 167051579
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-11,11-dimethyl-5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaen-6-yl]methylidene]indene-1,3-dione
CID 164977330
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189
(3Z)-3-[[2-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-5,10-dimethyl-[1]benzothiolo[7,6-g][1]benzothiol-7-yl]methylidene]indene-1,2-dione
CID 165096144
2-[[2-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-4,8-dimethylthieno[2,3-f][1]benzothiol-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165101871
2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 164978510
2-[[14-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-7,10,13-trimethyl-3,17-dithia-7,10,13-triazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione
CID 164948447
2-[(7,7-dimethyl-3,11-dithia-7-germatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione
CID 159553455

Frequently Asked Questions

What is the IUPAC name of 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione (CID 164998146) is 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione is Cn1c2c3sc(C=C4C(=O)c5ccccc5C4=O)cc3sc2c2sc3cc(C=C4C(=O)c5ccccc5C4=O)sc3c21.
What is the InChIKey of 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
The InChIKey is YBUDALXIDLPCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15NO4S4/c1-34-24-30-22(12-14(39-30)10-20-26(35)16-6-2-3-7-17(16)27(20)36)41-32(24)33-25(34)31-23(42-33)13-15(40-31)11-21-28(37)18-8-4-5-9-19(18)29(21)38/h2-13H,1H3.
What are the key properties of 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione has a molecular weight of 617.75 g/mol, XLogP of 8.81, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[14-[(1,3-dioxoinden-2-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 164998146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).