2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C42H28N2O2S — CID 138500557

IUPAC2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3cnc4ccccc4c3)ccc2-c2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21
InChIInChI=1S/C42H28N2O2S/c1-42(2)36-21-29(44(28-13-4-3-5-14-28)30-18-27-12-8-9-15-38(27)43-24-30)16-17-32(36)41-37(42)23-31(47-41)22-35-39(45)33-19-25-10-6-7-11-26(25)20-34(33)40(35)46/h3-24H,1-2H3
InChIKeyRYWAZCFHHWPREZ-UHFFFAOYSA-N
MW624.77 g/mol
LogP10.69
Rot. Bonds4

About 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 138500557) has the molecular formula C42H28N2O2S and a molecular weight of 624.77 g/mol. Its IUPAC name is 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID138500557
Molecular FormulaC42H28N2O2S
Molecular Weight624.77 g/mol
Exact Mass624.19
IUPAC Name2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCC1(C)c2cc(N(c3ccccc3)c3cnc4ccccc4c3)ccc2-c2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21
InChIInChI=1S/C42H28N2O2S/c1-42(2)36-21-29(44(28-13-4-3-5-14-28)30-18-27-12-8-9-15-38(27)43-24-30)16-17-32(36)41-37(42)23-31(47-41)22-35-39(45)33-19-25-10-6-7-11-26(25)20-34(33)40(35)46/h3-24H,1-2H3
InChIKeyRYWAZCFHHWPREZ-UHFFFAOYSA-N
XLogP10.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.77
LogP ≤ 510.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 138500557) is 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is CC1(C)c2cc(N(c3ccccc3)c3cnc4ccccc4c3)ccc2-c2sc(C=C3C(=O)c4cc5ccccc5cc4C3=O)cc21.
What is the InChIKey of 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is RYWAZCFHHWPREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2S/c1-42(2)36-21-29(44(28-13-4-3-5-14-28)30-18-27-12-8-9-15-38(27)43-24-30)16-17-32(36)41-37(42)23-31(47-41)22-35-39(45)33-19-25-10-6-7-11-26(25)20-34(33)40(35)46/h3-24H,1-2H3.
What are the key properties of 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 624.77 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,4-dimethyl-6-(N-quinolin-3-ylanilino)indeno[1,2-b]thiophen-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 138500557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).