[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid

C19H15N3O4S2 — CID 68924551

IUPAC[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1)C(=O)O
InChIInChI=1S/C19H15N3O4S2/c1-22(19(23)24)12-14-9-17(16-7-3-2-5-13(16)10-20)18(27-14)28(25,26)15-6-4-8-21-11-15/h2-9,11H,12H2,1H3,(H,23,24)
InChIKeyTVYGHGZEPSOFBL-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.62
Rot. Bonds5

About [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid

[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68924551) has the molecular formula C19H15N3O4S2 and a molecular weight of 413.48 g/mol. Its IUPAC name is [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68924551
Molecular FormulaC19H15N3O4S2
Molecular Weight413.48 g/mol
Exact Mass413.05
IUPAC Name[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1)C(=O)O
InChIInChI=1S/C19H15N3O4S2/c1-22(19(23)24)12-14-9-17(16-7-3-2-5-13(16)10-20)18(27-14)28(25,26)15-6-4-8-21-11-15/h2-9,11H,12H2,1H3,(H,23,24)
InChIKeyTVYGHGZEPSOFBL-UHFFFAOYSA-N
XLogP3.62
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid (CID 68924551) is [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2ccccc2C#N)c(S(=O)(=O)c2cccnc2)s1)C(=O)O.
What is the InChIKey of [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is TVYGHGZEPSOFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4S2/c1-22(19(23)24)12-14-9-17(16-7-3-2-5-13(16)10-20)18(27-14)28(25,26)15-6-4-8-21-11-15/h2-9,11H,12H2,1H3,(H,23,24).
What are the key properties of [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid?
[4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 413.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)-5-pyridin-3-ylsulfonylthiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68924551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).