6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

C20H24N4O4S — CID 139391414

IUPAC6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2c(sc(NC(=O)c3cnc(N4CCOCC4)cn3)c2C(=O)O)C1
InChIInChI=1S/C20H24N4O4S/c1-20(2)4-3-12-14(9-20)29-18(16(12)19(26)27)23-17(25)13-10-22-15(11-21-13)24-5-7-28-8-6-24/h10-11H,3-9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVJEDYWVJWMHKNV-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.84
Rot. Bonds4

About 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid

6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (PubChem CID 139391414) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
PubChem CID139391414
Molecular FormulaC20H24N4O4S
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC Name6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid
SMILESCC1(C)CCc2c(sc(NC(=O)c3cnc(N4CCOCC4)cn3)c2C(=O)O)C1
InChIInChI=1S/C20H24N4O4S/c1-20(2)4-3-12-14(9-20)29-18(16(12)19(26)27)23-17(25)13-10-22-15(11-21-13)24-5-7-28-8-6-24/h10-11H,3-9H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyVJEDYWVJWMHKNV-UHFFFAOYSA-N
XLogP2.84
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid (CID 139391414) is 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is CC1(C)CCc2c(sc(NC(=O)c3cnc(N4CCOCC4)cn3)c2C(=O)O)C1.
What is the InChIKey of 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
The InChIKey is VJEDYWVJWMHKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-20(2)4-3-12-14(9-20)29-18(16(12)19(26)27)23-17(25)13-10-22-15(11-21-13)24-5-7-28-8-6-24/h10-11H,3-9H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid?
6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-[(5-morpholin-4-ylpyrazine-2-carbonyl)amino]-5,7-dihydro-4H-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 139391414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).