6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide

C28H30N6O3S — CID 168844260

IUPAC6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N(C)CCN(C)C
InChIInChI=1S/C28H30N6O3S/c1-15-11-16(13-29)31-23(20(15)25(35)33(6)10-9-32(4)5)18-7-8-30-19-12-17(38-24(18)19)14-34-26(36)21-22(27(34)37)28(21,2)3/h7-8,11-12,21-22H,9-10,14H2,1-6H3
InChIKeyZSILNYDEMFPJQE-UHFFFAOYSA-N
MW530.65 g/mol
LogP3.31
Rot. Bonds7

About 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide

6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide (PubChem CID 168844260) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide
PubChem CID168844260
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC Name6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide
SMILESCc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N(C)CCN(C)C
InChIInChI=1S/C28H30N6O3S/c1-15-11-16(13-29)31-23(20(15)25(35)33(6)10-9-32(4)5)18-7-8-30-19-12-17(38-24(18)19)14-34-26(36)21-22(27(34)37)28(21,2)3/h7-8,11-12,21-22H,9-10,14H2,1-6H3
InChIKeyZSILNYDEMFPJQE-UHFFFAOYSA-N
XLogP3.31
TPSA110.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.65
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide?
The IUPAC name of 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide (CID 168844260) is 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide?
The canonical SMILES for 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide is Cc1cc(C#N)nc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(=O)N(C)CCN(C)C.
What is the InChIKey of 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide?
The InChIKey is ZSILNYDEMFPJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-15-11-16(13-29)31-23(20(15)25(35)33(6)10-9-32(4)5)18-7-8-30-19-12-17(38-24(18)19)14-34-26(36)21-22(27(34)37)28(21,2)3/h7-8,11-12,21-22H,9-10,14H2,1-6H3.
What are the key properties of 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide?
6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyano-N-[2-(dimethylamino)ethyl]-2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-N,4-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 168844260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).