2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

C27H16O3S — CID 170175022

IUPAC2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3s2)cc1
InChIInChI=1S/C27H16O3S/c1-15-6-8-16(9-7-15)24-14-23-25(31-24)13-19(30-23)12-22-26(28)20-10-17-4-2-3-5-18(17)11-21(20)27(22)29/h2-14H,1H3
InChIKeyIGMRBEIDSBQFJD-UHFFFAOYSA-N
MW420.49 g/mol
LogP7.09
Rot. Bonds2

About 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione

2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (PubChem CID 170175022) has the molecular formula C27H16O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
PubChem CID170175022
Molecular FormulaC27H16O3S
Molecular Weight420.49 g/mol
Exact Mass420.08
IUPAC Name2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
SMILESCc1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3s2)cc1
InChIInChI=1S/C27H16O3S/c1-15-6-8-16(9-7-15)24-14-23-25(31-24)13-19(30-23)12-22-26(28)20-10-17-4-2-3-5-18(17)11-21(20)27(22)29/h2-14H,1H3
InChIKeyIGMRBEIDSBQFJD-UHFFFAOYSA-N
XLogP7.09
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The IUPAC name of 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione (CID 170175022) is 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The canonical SMILES for 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is Cc1ccc(-c2cc3oc(C=C4C(=O)c5cc6ccccc6cc5C4=O)cc3s2)cc1.
What is the InChIKey of 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
The InChIKey is IGMRBEIDSBQFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16O3S/c1-15-6-8-16(9-7-15)24-14-23-25(31-24)13-19(30-23)12-22-26(28)20-10-17-4-2-3-5-18(17)11-21(20)27(22)29/h2-14H,1H3.
What are the key properties of 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione?
2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione has a molecular weight of 420.49 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-methylphenyl)thieno[3,2-b]furan-2-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione is sourced from PubChem (CID 170175022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).