(6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione

C37H31N3O2S — CID 138500603

IUPAC(6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C4\C(=O)c5cccnc5C4=O)sc2-3)cn1
InChIInChI=1S/C37H31N3O2S/c1-36(2,3)31-16-14-24(21-39-31)40(22-10-7-6-8-11-22)23-13-15-26-29(18-23)37(4,5)30-20-25(43-35(26)30)19-28-33(41)27-12-9-17-38-32(27)34(28)42/h6-21H,1-5H3/b28-19+
InChIKeyJXGCBPUTGKMRFN-TURZUDJPSA-N
MW581.74 g/mol
LogP9.07
Rot. Bonds4

About (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione

(6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione (PubChem CID 138500603) has the molecular formula C37H31N3O2S and a molecular weight of 581.74 g/mol. Its IUPAC name is (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione.

Molecular Properties

Compound Name(6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione
PubChem CID138500603
Molecular FormulaC37H31N3O2S
Molecular Weight581.74 g/mol
Exact Mass581.21
IUPAC Name(6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C4\C(=O)c5cccnc5C4=O)sc2-3)cn1
InChIInChI=1S/C37H31N3O2S/c1-36(2,3)31-16-14-24(21-39-31)40(22-10-7-6-8-11-22)23-13-15-26-29(18-23)37(4,5)30-20-25(43-35(26)30)19-28-33(41)27-12-9-17-38-32(27)34(28)42/h6-21H,1-5H3/b28-19+
InChIKeyJXGCBPUTGKMRFN-TURZUDJPSA-N
XLogP9.07
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.74
LogP ≤ 59.07
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-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione?
The IUPAC name of (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione (CID 138500603) is (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione.
What is the SMILES notation for (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione?
The canonical SMILES for (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione is CC(C)(C)c1ccc(N(c2ccccc2)c2ccc3c(c2)C(C)(C)c2cc(/C=C4\C(=O)c5cccnc5C4=O)sc2-3)cn1.
What is the InChIKey of (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione?
The InChIKey is JXGCBPUTGKMRFN-TURZUDJPSA-N. The full InChI is InChI=1S/C37H31N3O2S/c1-36(2,3)31-16-14-24(21-39-31)40(22-10-7-6-8-11-22)23-13-15-26-29(18-23)37(4,5)30-20-25(43-35(26)30)19-28-33(41)27-12-9-17-38-32(27)34(28)42/h6-21H,1-5H3/b28-19+.
What are the key properties of (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione?
(6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione has a molecular weight of 581.74 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-[[6-(N-(6-tert-butyl-3-pyridinyl)anilino)-4,4-dimethylindeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]pyridine-5,7-dione is sourced from PubChem (CID 138500603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).