2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione

C28H18O2S4 — CID 101124466

IUPAC2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione
SMILESCc1sc(-c2cccs2)cc1C1=C(c2cc(-c3cccs3)sc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H18O2S4/c1-15-19(13-23(33-15)21-9-5-11-31-21)25-26(28(30)18-8-4-3-7-17(18)27(25)29)20-14-24(34-16(20)2)22-10-6-12-32-22/h3-14H,1-2H3
InChIKeyPOXBGHLMQQNHNQ-UHFFFAOYSA-N
MW514.72 g/mol
LogP8.87
Rot. Bonds4

About 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione

2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione (PubChem CID 101124466) has the molecular formula C28H18O2S4 and a molecular weight of 514.72 g/mol. Its IUPAC name is 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione
PubChem CID101124466
Molecular FormulaC28H18O2S4
Molecular Weight514.72 g/mol
Exact Mass514.02
IUPAC Name2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione
SMILESCc1sc(-c2cccs2)cc1C1=C(c2cc(-c3cccs3)sc2C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H18O2S4/c1-15-19(13-23(33-15)21-9-5-11-31-21)25-26(28(30)18-8-4-3-7-17(18)27(25)29)20-14-24(34-16(20)2)22-10-6-12-32-22/h3-14H,1-2H3
InChIKeyPOXBGHLMQQNHNQ-UHFFFAOYSA-N
XLogP8.87
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.72
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(2-methyl-5-phenylthiophen-3-yl)naphthalene-1,4-dione
CID 101124465
5-methyl-4-thiophen-2-ylthiophen-2-amine
CID 82399962
5-bromo-2-(2,5-dimethylthiophen-3-yl)-3-thiophen-2-ylcyclopent-2-en-1-one
CID 71484785
2-thiophen-2-ylcyclohepta-2,4,6-trien-1-one
CID 142643105
2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
2-methyl-3-[2-(2-methyl-5-phenylthiophen-3-yl)phenyl]-5-phenylthiophene
CID 90888254
4,11-dimethyl-7,14-dithiophen-2-yl-5,12-dithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(14),2(6),3,7,9(13),10-hexaene
CID 126765639
2-(benzenesulfonylmethyl)-3-methyl-5-thiophen-2-ylthiophene
CID 101485141
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
1-amino-4-thiophen-2-ylanthracene-9,10-dione
CID 22278036
3-methyl-2-[5-[5-(3-methyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-thiophen-2-ylthiophene
CID 59476051
3-methylsulfanyl-2,5-dithiophen-2-ylthiophene
CID 15273180

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione?
The IUPAC name of 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione (CID 101124466) is 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione is Cc1sc(-c2cccs2)cc1C1=C(c2cc(-c3cccs3)sc2C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione?
The InChIKey is POXBGHLMQQNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18O2S4/c1-15-19(13-23(33-15)21-9-5-11-31-21)25-26(28(30)18-8-4-3-7-17(18)27(25)29)20-14-24(34-16(20)2)22-10-6-12-32-22/h3-14H,1-2H3.
What are the key properties of 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione?
2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione has a molecular weight of 514.72 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methyl-5-thiophen-2-ylthiophen-3-yl)naphthalene-1,4-dione is sourced from PubChem (CID 101124466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).