[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid

C19H16FNO2S3 — CID 130344941

IUPAC[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
SMILESCSc1cc(Sc2cc(F)c(CNC(=O)O)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C19H16FNO2S3/c1-24-14-7-13(12-5-3-2-4-6-12)8-15(9-14)25-18-10-16(20)17(26-18)11-21-19(22)23/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyYQFWZQBMDZKWPY-UHFFFAOYSA-N
MW405.54 g/mol
LogP6.19
Rot. Bonds6

About [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid

[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344941) has the molecular formula C19H16FNO2S3 and a molecular weight of 405.54 g/mol. Its IUPAC name is [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
PubChem CID130344941
Molecular FormulaC19H16FNO2S3
Molecular Weight405.54 g/mol
Exact Mass405.03
IUPAC Name[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
SMILESCSc1cc(Sc2cc(F)c(CNC(=O)O)s2)cc(-c2ccccc2)c1
InChIInChI=1S/C19H16FNO2S3/c1-24-14-7-13(12-5-3-2-4-6-12)8-15(9-14)25-18-10-16(20)17(26-18)11-21-19(22)23/h2-10,21H,11H2,1H3,(H,22,23)
InChIKeyYQFWZQBMDZKWPY-UHFFFAOYSA-N
XLogP6.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid (CID 130344941) is [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid is CSc1cc(Sc2cc(F)c(CNC(=O)O)s2)cc(-c2ccccc2)c1.
What is the InChIKey of [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The InChIKey is YQFWZQBMDZKWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2S3/c1-24-14-7-13(12-5-3-2-4-6-12)8-15(9-14)25-18-10-16(20)17(26-18)11-21-19(22)23/h2-10,21H,11H2,1H3,(H,22,23).
What are the key properties of [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
[3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid has a molecular weight of 405.54 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(3-methylsulfanyl-5-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).