6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid

C20H26N2O4S2 — CID 118238611

IUPAC6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCc1c(N(c2ccc(C(=O)O)cn2)S(C)(=O)=O)sc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C20H26N2O4S2/c1-12-15-16(20(4,5)10-9-19(15,2)3)27-17(12)22(28(6,25)26)14-8-7-13(11-21-14)18(23)24/h7-8,11H,9-10H2,1-6H3,(H,23,24)
InChIKeyICTWOZRKUBUQCJ-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.60
Rot. Bonds4

About 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid

6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid (PubChem CID 118238611) has the molecular formula C20H26N2O4S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
PubChem CID118238611
Molecular FormulaC20H26N2O4S2
Molecular Weight422.57 g/mol
Exact Mass422.13
IUPAC Name6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid
SMILESCc1c(N(c2ccc(C(=O)O)cn2)S(C)(=O)=O)sc2c1C(C)(C)CCC2(C)C
InChIInChI=1S/C20H26N2O4S2/c1-12-15-16(20(4,5)10-9-19(15,2)3)27-17(12)22(28(6,25)26)14-8-7-13(11-21-14)18(23)24/h7-8,11H,9-10H2,1-6H3,(H,23,24)
InChIKeyICTWOZRKUBUQCJ-UHFFFAOYSA-N
XLogP4.60
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid (CID 118238611) is 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid is Cc1c(N(c2ccc(C(=O)O)cn2)S(C)(=O)=O)sc2c1C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
The InChIKey is ICTWOZRKUBUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S2/c1-12-15-16(20(4,5)10-9-19(15,2)3)27-17(12)22(28(6,25)26)14-8-7-13(11-21-14)18(23)24/h7-8,11H,9-10H2,1-6H3,(H,23,24).
What are the key properties of 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid?
6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid has a molecular weight of 422.57 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methylsulfonyl-(3,4,4,7,7-pentamethyl-5,6-dihydro-1-benzothiophen-2-yl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118238611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).