(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone

C14H8ClFOS2 — CID 81045877

IUPAC(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESCc1cc(C(=O)c2cc3sccc3s2)c(Cl)cc1F
InChIInChI=1S/C14H8ClFOS2/c1-7-4-8(9(15)5-10(7)16)14(17)13-6-12-11(19-13)2-3-18-12/h2-6H,1H3
InChIKeyAFHOZKVZXSOKLS-UHFFFAOYSA-N
MW310.80 g/mol
LogP5.29
Rot. Bonds2

About (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone

(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone (PubChem CID 81045877) has the molecular formula C14H8ClFOS2 and a molecular weight of 310.80 g/mol. Its IUPAC name is (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone.

Molecular Properties

Compound Name(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone
PubChem CID81045877
Molecular FormulaC14H8ClFOS2
Molecular Weight310.80 g/mol
Exact Mass309.97
IUPAC Name(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone
SMILESCc1cc(C(=O)c2cc3sccc3s2)c(Cl)cc1F
InChIInChI=1S/C14H8ClFOS2/c1-7-4-8(9(15)5-10(7)16)14(17)13-6-12-11(19-13)2-3-18-12/h2-6H,1H3
InChIKeyAFHOZKVZXSOKLS-UHFFFAOYSA-N
XLogP5.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.80
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
The IUPAC name of (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone (CID 81045877) is (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone.
What is the SMILES notation for (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
The canonical SMILES for (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone is Cc1cc(C(=O)c2cc3sccc3s2)c(Cl)cc1F.
What is the InChIKey of (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
The InChIKey is AFHOZKVZXSOKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFOS2/c1-7-4-8(9(15)5-10(7)16)14(17)13-6-12-11(19-13)2-3-18-12/h2-6H,1H3.
What are the key properties of (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone?
(2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone has a molecular weight of 310.80 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-fluoro-5-methylphenyl)-thieno[3,2-b]thiophen-5-ylmethanone is sourced from PubChem (CID 81045877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).