4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

C30H28N10O6S3 — CID 166484470

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sccc43)cn2)C1
InChIInChI=1S/C30H28N10O6S3/c1-3-48(42,43)39-16-30(17-39,9-10-31)40-15-20(14-35-40)24-21-7-12-38(27(21)34-18-33-24)19-46-26-22-8-13-47-29(22)49(44,45)37(2)25(26)28(41)36-23-6-4-5-11-32-23/h4-8,11-15,18H,3,9,16-17,19H2,1-2H3,(H,32,36,41)
InChIKeyONVPBNFSNYEXNW-UHFFFAOYSA-N
MW720.82 g/mol
LogP2.64
Rot. Bonds10

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (PubChem CID 166484470) has the molecular formula C30H28N10O6S3 and a molecular weight of 720.82 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
PubChem CID166484470
Molecular FormulaC30H28N10O6S3
Molecular Weight720.82 g/mol
Exact Mass720.14
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sccc43)cn2)C1
InChIInChI=1S/C30H28N10O6S3/c1-3-48(42,43)39-16-30(17-39,9-10-31)40-15-20(14-35-40)24-21-7-12-38(27(21)34-18-33-24)19-46-26-22-8-13-47-29(22)49(44,45)37(2)25(26)28(41)36-23-6-4-5-11-32-23/h4-8,11-15,18H,3,9,16-17,19H2,1-2H3,(H,32,36,41)
InChIKeyONVPBNFSNYEXNW-UHFFFAOYSA-N
XLogP2.64
TPSA198.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.82
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide (CID 166484470) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide.
What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sccc43)cn2)C1.
What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
The InChIKey is ONVPBNFSNYEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N10O6S3/c1-3-48(42,43)39-16-30(17-39,9-10-31)40-15-20(14-35-40)24-21-7-12-38(27(21)34-18-33-24)19-46-26-22-8-13-47-29(22)49(44,45)37(2)25(26)28(41)36-23-6-4-5-11-32-23/h4-8,11-15,18H,3,9,16-17,19H2,1-2H3,(H,32,36,41).
What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide?
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide has a molecular weight of 720.82 g/mol, XLogP of 2.64, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide is sourced from PubChem (CID 166484470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).