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

C18H15NO2S2 — CID 138618908

IUPAC[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(Sc2cccc(-c3ccccc3)c2)s1
InChIInChI=1S/C18H15NO2S2/c20-18(21)19-12-16-9-10-17(23-16)22-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-11,19H,12H2,(H,20,21)
InChIKeySEWQPCGQTYTMHV-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.33
Rot. Bonds5

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

[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid (PubChem CID 138618908) has the molecular formula C18H15NO2S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
PubChem CID138618908
Molecular FormulaC18H15NO2S2
Molecular Weight341.46 g/mol
Exact Mass341.05
IUPAC Name[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid
SMILESO=C(O)NCc1ccc(Sc2cccc(-c3ccccc3)c2)s1
InChIInChI=1S/C18H15NO2S2/c20-18(21)19-12-16-9-10-17(23-16)22-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-11,19H,12H2,(H,20,21)
InChIKeySEWQPCGQTYTMHV-UHFFFAOYSA-N
XLogP5.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid (CID 138618908) is [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid is O=C(O)NCc1ccc(Sc2cccc(-c3ccccc3)c2)s1.
What is the InChIKey of [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
The InChIKey is SEWQPCGQTYTMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S2/c20-18(21)19-12-16-9-10-17(23-16)22-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-11,19H,12H2,(H,20,21).
What are the key properties of [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid?
[5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid has a molecular weight of 341.46 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-phenylphenyl)sulfanylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 138618908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).