(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone

C28H24O4S4 — CID 101434742

IUPAC(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone
SMILESCc1csc(C(=O)C2C(C(=O)c3cc(C)cs3)C(C(=O)c3cc(C)cs3)C2C(=O)c2cc(C)cs2)c1
InChIInChI=1S/C28H24O4S4/c1-13-5-17(33-9-13)25(29)21-22(26(30)18-6-14(2)10-34-18)24(28(32)20-8-16(4)12-36-20)23(21)27(31)19-7-15(3)11-35-19/h5-12,21-24H,1-4H3
InChIKeyOSDODVSBKIFWOP-UHFFFAOYSA-N
MW552.76 g/mol
LogP7.48
Rot. Bonds8

About (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone

(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone (PubChem CID 101434742) has the molecular formula C28H24O4S4 and a molecular weight of 552.76 g/mol. Its IUPAC name is (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone.

Molecular Properties

Compound Name(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone
PubChem CID101434742
Molecular FormulaC28H24O4S4
Molecular Weight552.76 g/mol
Exact Mass552.06
IUPAC Name(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone
SMILESCc1csc(C(=O)C2C(C(=O)c3cc(C)cs3)C(C(=O)c3cc(C)cs3)C2C(=O)c2cc(C)cs2)c1
InChIInChI=1S/C28H24O4S4/c1-13-5-17(33-9-13)25(29)21-22(26(30)18-6-14(2)10-34-18)24(28(32)20-8-16(4)12-36-20)23(21)27(31)19-7-15(3)11-35-19/h5-12,21-24H,1-4H3
InChIKeyOSDODVSBKIFWOP-UHFFFAOYSA-N
XLogP7.48
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone?
The IUPAC name of (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone (CID 101434742) is (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone.
What is the SMILES notation for (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone?
The canonical SMILES for (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone is Cc1csc(C(=O)C2C(C(=O)c3cc(C)cs3)C(C(=O)c3cc(C)cs3)C2C(=O)c2cc(C)cs2)c1.
What is the InChIKey of (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone?
The InChIKey is OSDODVSBKIFWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24O4S4/c1-13-5-17(33-9-13)25(29)21-22(26(30)18-6-14(2)10-34-18)24(28(32)20-8-16(4)12-36-20)23(21)27(31)19-7-15(3)11-35-19/h5-12,21-24H,1-4H3.
What are the key properties of (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone?
(4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone has a molecular weight of 552.76 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylthiophen-2-yl)-[2,3,4-tris(4-methylthiophene-2-carbonyl)cyclobutyl]methanone is sourced from PubChem (CID 101434742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).