(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione

C33H23N3O2S — CID 138500664

IUPAC(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(/C=C3\C(=O)c4ccncc4C3=O)cc21
InChIInChI=1S/C33H23N3O2S/c1-33(2)27-15-22(36(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-35-29(27)32-28(33)17-23(39-32)16-25-30(37)24-13-14-34-19-26(24)31(25)38/h3-19H,1-2H3/b25-16+
InChIKeyRHQUPJYQWKYWPN-PCLIKHOPSA-N
MW525.63 g/mol
LogP7.78
Rot. Bonds4

About (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione

(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione (PubChem CID 138500664) has the molecular formula C33H23N3O2S and a molecular weight of 525.63 g/mol. Its IUPAC name is (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione.

Molecular Properties

Compound Name(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione
PubChem CID138500664
Molecular FormulaC33H23N3O2S
Molecular Weight525.63 g/mol
Exact Mass525.15
IUPAC Name(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(/C=C3\C(=O)c4ccncc4C3=O)cc21
InChIInChI=1S/C33H23N3O2S/c1-33(2)27-15-22(36(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-35-29(27)32-28(33)17-23(39-32)16-25-30(37)24-13-14-34-19-26(24)31(25)38/h3-19H,1-2H3/b25-16+
InChIKeyRHQUPJYQWKYWPN-PCLIKHOPSA-N
XLogP7.78
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione with MolForge

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Related Compounds

2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500720
2-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]-5,6-difluoroindene-1,3-dione
CID 138500693
2-[[10-(N-dibenzothiophen-2-ylanilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
CID 138500721
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 138500441
5-[[7,7-dimethyl-10-(4-methyl-N-naphthalen-2-ylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]thiophene-4,6-dione
CID 138500776
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
2-[[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-11-azatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaen-4-yl]methylidene]indene-1,3-dione;2-[[7,7-dimethyl-10-(4-methyl-N-(4-methylphenyl)anilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]indene-1,3-dione
CID 158321263
2-[[10-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)-7,7-dimethyl-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 145410974
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
5,6-dichloro-2-[[6-(N-(2,6-ditert-butyl-4-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]indene-1,3-dione
CID 138500656
2-[[5-[4,4-dimethyl-6-(N-phenylanilino)indeno[1,2-b]thiophen-2-yl]thiophen-2-yl]methylidene]indene-1,3-dione
CID 166749792
2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-7,7,10,10-tetramethyl-3,14-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione
CID 164981130

Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione?
The IUPAC name of (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione (CID 138500664) is (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione.
What is the SMILES notation for (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione?
The canonical SMILES for (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)cnc2-c2sc(/C=C3\C(=O)c4ccncc4C3=O)cc21.
What is the InChIKey of (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione?
The InChIKey is RHQUPJYQWKYWPN-PCLIKHOPSA-N. The full InChI is InChI=1S/C33H23N3O2S/c1-33(2)27-15-22(36(20-9-5-3-6-10-20)21-11-7-4-8-12-21)18-35-29(27)32-28(33)17-23(39-32)16-25-30(37)24-13-14-34-19-26(24)31(25)38/h3-19H,1-2H3/b25-16+.
What are the key properties of (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione?
(6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione has a molecular weight of 525.63 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[7,7-dimethyl-10-(N-phenylanilino)-3-thia-12-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-4-yl]methylidene]cyclopenta[c]pyridine-5,7-dione is sourced from PubChem (CID 138500664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).