(2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one

C40H32N2OS — CID 138500566

IUPAC(2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one
SMILESCC1(C)/C(=C/c2cc3c(s2)-c2ccc(N(c4ccccc4)c4cnc5ccccc5c4)cc2C3(C)C)C(=O)c2ccccc21
InChIInChI=1S/C40H32N2OS/c1-39(2)32-16-10-9-15-30(32)37(43)34(39)22-29-23-35-38(44-29)31-19-18-27(21-33(31)40(35,3)4)42(26-13-6-5-7-14-26)28-20-25-12-8-11-17-36(25)41-24-28/h5-24H,1-4H3/b34-22+
InChIKeyMFCOHFHEUVYKHJ-PPOKSSTKSA-N
MW588.78 g/mol
LogP10.63
Rot. Bonds4

About (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one

(2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one (PubChem CID 138500566) has the molecular formula C40H32N2OS and a molecular weight of 588.78 g/mol. Its IUPAC name is (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one.

Molecular Properties

Compound Name(2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one
PubChem CID138500566
Molecular FormulaC40H32N2OS
Molecular Weight588.78 g/mol
Exact Mass588.22
IUPAC Name(2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one
SMILESCC1(C)/C(=C/c2cc3c(s2)-c2ccc(N(c4ccccc4)c4cnc5ccccc5c4)cc2C3(C)C)C(=O)c2ccccc21
InChIInChI=1S/C40H32N2OS/c1-39(2)32-16-10-9-15-30(32)37(43)34(39)22-29-23-35-38(44-29)31-19-18-27(21-33(31)40(35,3)4)42(26-13-6-5-7-14-26)28-20-25-12-8-11-17-36(25)41-24-28/h5-24H,1-4H3/b34-22+
InChIKeyMFCOHFHEUVYKHJ-PPOKSSTKSA-N
XLogP10.63
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.78
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one?
The IUPAC name of (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one (CID 138500566) is (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one.
What is the SMILES notation for (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one?
The canonical SMILES for (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one is CC1(C)/C(=C/c2cc3c(s2)-c2ccc(N(c4ccccc4)c4cnc5ccccc5c4)cc2C3(C)C)C(=O)c2ccccc21.
What is the InChIKey of (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one?
The InChIKey is MFCOHFHEUVYKHJ-PPOKSSTKSA-N. The full InChI is InChI=1S/C40H32N2OS/c1-39(2)32-16-10-9-15-30(32)37(43)34(39)22-29-23-35-38(44-29)31-19-18-27(21-33(31)40(35,3)4)42(26-13-6-5-7-14-26)28-20-25-12-8-11-17-36(25)41-24-28/h5-24H,1-4H3/b34-22+.
What are the key properties of (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one?
(2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one has a molecular weight of 588.78 g/mol, XLogP of 10.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]-3,3-dimethylinden-1-one is sourced from PubChem (CID 138500566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).