N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C31H32N4O3S — CID 143781070

IUPACN-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)C(C)c1ccc(Nc2nc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1
InChIInChI=1S/C31H32N4O3S/c1-18(20(3)36)21-12-14-23(15-13-21)32-29-31(38)35(4)17-26(33-29)24-9-7-10-25(19(24)2)34-30(37)28-16-22-8-5-6-11-27(22)39-28/h7,9-10,12-18H,5-6,8,11H2,1-4H3,(H,32,33)(H,34,37)
InChIKeyLDEJRXMXRFMJJC-UHFFFAOYSA-N
MW540.69 g/mol
LogP6.38
Rot. Bonds7

About N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 143781070) has the molecular formula C31H32N4O3S and a molecular weight of 540.69 g/mol. Its IUPAC name is N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID143781070
Molecular FormulaC31H32N4O3S
Molecular Weight540.69 g/mol
Exact Mass540.22
IUPAC NameN-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCC(=O)C(C)c1ccc(Nc2nc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1
InChIInChI=1S/C31H32N4O3S/c1-18(20(3)36)21-12-14-23(15-13-21)32-29-31(38)35(4)17-26(33-29)24-9-7-10-25(19(24)2)34-30(37)28-16-22-8-5-6-11-27(22)39-28/h7,9-10,12-18H,5-6,8,11H2,1-4H3,(H,32,33)(H,34,37)
InChIKeyLDEJRXMXRFMJJC-UHFFFAOYSA-N
XLogP6.38
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 143781070) is N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CC(=O)C(C)c1ccc(Nc2nc(-c3cccc(NC(=O)c4cc5c(s4)CCCC5)c3C)cn(C)c2=O)cc1.
What is the InChIKey of N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is LDEJRXMXRFMJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3S/c1-18(20(3)36)21-12-14-23(15-13-21)32-29-31(38)35(4)17-26(33-29)24-9-7-10-25(19(24)2)34-30(37)28-16-22-8-5-6-11-27(22)39-28/h7,9-10,12-18H,5-6,8,11H2,1-4H3,(H,32,33)(H,34,37).
What are the key properties of N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 540.69 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[4-methyl-5-oxo-6-[4-(3-oxobutan-2-yl)anilino]pyrazin-2-yl]phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 143781070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).