4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C17H16N4O4S — CID 134538252

IUPAC4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(-c3cccc(N4CCS(=O)(=O)CC4)c3)c12
InChIInChI=1S/C17H16N4O4S/c22-17(23)13-9-18-16-14(13)15(19-10-20-16)11-2-1-3-12(8-11)21-4-6-26(24,25)7-5-21/h1-3,8-10H,4-7H2,(H,22,23)(H,18,19,20)
InChIKeyZYSVVOGKEXOACB-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.56
Rot. Bonds3

About 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538252) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538252
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncnc(-c3cccc(N4CCS(=O)(=O)CC4)c3)c12
InChIInChI=1S/C17H16N4O4S/c22-17(23)13-9-18-16-14(13)15(19-10-20-16)11-2-1-3-12(8-11)21-4-6-26(24,25)7-5-21/h1-3,8-10H,4-7H2,(H,22,23)(H,18,19,20)
InChIKeyZYSVVOGKEXOACB-UHFFFAOYSA-N
XLogP1.56
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538252) is 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is O=C(O)c1c[nH]c2ncnc(-c3cccc(N4CCS(=O)(=O)CC4)c3)c12.
What is the InChIKey of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is ZYSVVOGKEXOACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c22-17(23)13-9-18-16-14(13)15(19-10-20-16)11-2-1-3-12(8-11)21-4-6-26(24,25)7-5-21/h1-3,8-10H,4-7H2,(H,22,23)(H,18,19,20).
What are the key properties of 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 372.41 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).