2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran

C39H25FO2S4 — CID 122576767

IUPAC2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran
SMILESCc1ccc(-c2c(-c3ccc(C)o3)c3sc(-c4sc(-c5ccccc5)c5c(F)c(C)sc45)cc3c3cc(-c4ccccc4)sc23)o1
InChIInChI=1S/C39H25FO2S4/c1-20-14-16-27(41-20)31-32(28-17-15-21(2)42-28)37-26(25-18-29(44-36(25)31)23-10-6-4-7-11-23)19-30(45-37)38-39-33(34(40)22(3)43-39)35(46-38)24-12-8-5-9-13-24/h4-19H,1-3H3
InChIKeyIRHGVIGKNASZCF-UHFFFAOYSA-N
MW672.89 g/mol
LogP13.98
Rot. Bonds5

About 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran

2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran (PubChem CID 122576767) has the molecular formula C39H25FO2S4 and a molecular weight of 672.89 g/mol. Its IUPAC name is 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran.

Molecular Properties

Compound Name2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran
PubChem CID122576767
Molecular FormulaC39H25FO2S4
Molecular Weight672.89 g/mol
Exact Mass672.07
IUPAC Name2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran
SMILESCc1ccc(-c2c(-c3ccc(C)o3)c3sc(-c4sc(-c5ccccc5)c5c(F)c(C)sc45)cc3c3cc(-c4ccccc4)sc23)o1
InChIInChI=1S/C39H25FO2S4/c1-20-14-16-27(41-20)31-32(28-17-15-21(2)42-28)37-26(25-18-29(44-36(25)31)23-10-6-4-7-11-23)19-30(45-37)38-39-33(34(40)22(3)43-39)35(46-38)24-12-8-5-9-13-24/h4-19H,1-3H3
InChIKeyIRHGVIGKNASZCF-UHFFFAOYSA-N
XLogP13.98
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.89
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran?
The IUPAC name of 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran (CID 122576767) is 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran.
What is the SMILES notation for 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran?
The canonical SMILES for 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran is Cc1ccc(-c2c(-c3ccc(C)o3)c3sc(-c4sc(-c5ccccc5)c5c(F)c(C)sc45)cc3c3cc(-c4ccccc4)sc23)o1.
What is the InChIKey of 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran?
The InChIKey is IRHGVIGKNASZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25FO2S4/c1-20-14-16-27(41-20)31-32(28-17-15-21(2)42-28)37-26(25-18-29(44-36(25)31)23-10-6-4-7-11-23)19-30(45-37)38-39-33(34(40)22(3)43-39)35(46-38)24-12-8-5-9-13-24/h4-19H,1-3H3.
What are the key properties of 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran?
2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran has a molecular weight of 672.89 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluoro-2-methyl-4-phenylthieno[3,4-b]thiophen-6-yl)-4-(5-methylfuran-2-yl)-7-phenylthieno[3,2-e][1]benzothiol-5-yl]-5-methylfuran is sourced from PubChem (CID 122576767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).