5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide

C22H22N4O3S — CID 44554286

IUPAC5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCN1Cc2nc(Nc3sc(-c4ccc(C(C)(C)O)cc4)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C22H22N4O3S/c1-22(2,29)13-6-4-12(5-7-13)17-10-15(19(23)27)20(30-17)25-18-9-8-14-16(24-18)11-26(3)21(14)28/h4-10,29H,11H2,1-3H3,(H2,23,27)(H,24,25)
InChIKeySEZJIPWHMRUYQK-UHFFFAOYSA-N
MW422.51 g/mol
LogP3.47
Rot. Bonds5

About 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide

5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (PubChem CID 44554286) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
PubChem CID44554286
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide
SMILESCN1Cc2nc(Nc3sc(-c4ccc(C(C)(C)O)cc4)cc3C(N)=O)ccc2C1=O
InChIInChI=1S/C22H22N4O3S/c1-22(2,29)13-6-4-12(5-7-13)17-10-15(19(23)27)20(30-17)25-18-9-8-14-16(24-18)11-26(3)21(14)28/h4-10,29H,11H2,1-3H3,(H2,23,27)(H,24,25)
InChIKeySEZJIPWHMRUYQK-UHFFFAOYSA-N
XLogP3.47
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The IUPAC name of 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide (CID 44554286) is 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is CN1Cc2nc(Nc3sc(-c4ccc(C(C)(C)O)cc4)cc3C(N)=O)ccc2C1=O.
What is the InChIKey of 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
The InChIKey is SEZJIPWHMRUYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22(2,29)13-6-4-12(5-7-13)17-10-15(19(23)27)20(30-17)25-18-9-8-14-16(24-18)11-26(3)21(14)28/h4-10,29H,11H2,1-3H3,(H2,23,27)(H,24,25).
What are the key properties of 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide?
5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide has a molecular weight of 422.51 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxypropan-2-yl)phenyl]-2-[(6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl)amino]thiophene-3-carboxamide is sourced from PubChem (CID 44554286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).