6-chloro-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

C30H27ClN10O6S3 — CID 171731056

IUPAC6-chloro-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
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sc(Cl)cc43)cn2)C1
InChIInChI=1S/C30H27ClN10O6S3/c1-3-49(43,44)40-15-30(16-40,8-9-32)41-14-19(13-36-41)24-20-7-11-39(27(20)35-17-34-24)18-47-26-21-12-22(31)48-29(21)50(45,46)38(2)25(26)28(42)37-23-6-4-5-10-33-23/h4-7,10-14,17H,3,8,15-16,18H2,1-2H3,(H,33,37,42)
InChIKeyWVNLKCZYUNFANG-UHFFFAOYSA-N
MW755.26 g/mol
LogP3.29
Rot. Bonds10

About 6-chloro-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

6-chloro-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 171731056) has the molecular formula C30H27ClN10O6S3 and a molecular weight of 755.26 g/mol. Its IUPAC name is 6-chloro-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 Name6-chloro-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 CID171731056
Molecular FormulaC30H27ClN10O6S3
Molecular Weight755.26 g/mol
Exact Mass754.10
IUPAC Name6-chloro-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
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4sc(Cl)cc43)cn2)C1
InChIInChI=1S/C30H27ClN10O6S3/c1-3-49(43,44)40-15-30(16-40,8-9-32)41-14-19(13-36-41)24-20-7-11-39(27(20)35-17-34-24)18-47-26-21-12-22(31)48-29(21)50(45,46)38(2)25(26)28(42)37-23-6-4-5-10-33-23/h4-7,10-14,17H,3,8,15-16,18H2,1-2H3,(H,33,37,42)
InChIKeyWVNLKCZYUNFANG-UHFFFAOYSA-N
XLogP3.29
TPSA198.30 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-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 6-chloro-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 6-chloro-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 171731056) is 6-chloro-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 6-chloro-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 6-chloro-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)c4sc(Cl)cc43)cn2)C1.
What is the InChIKey of 6-chloro-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 WVNLKCZYUNFANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN10O6S3/c1-3-49(43,44)40-15-30(16-40,8-9-32)41-14-19(13-36-41)24-20-7-11-39(27(20)35-17-34-24)18-47-26-21-12-22(31)48-29(21)50(45,46)38(2)25(26)28(42)37-23-6-4-5-10-33-23/h4-7,10-14,17H,3,8,15-16,18H2,1-2H3,(H,33,37,42).
What are the key properties of 6-chloro-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?
6-chloro-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 755.26 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-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 171731056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).