2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide

C17H18N4O4S — CID 54695993

IUPAC2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESCCCCN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H18N4O4S/c1-2-3-11-21-14(16(23)20-17-18-9-6-10-19-17)15(22)12-7-4-5-8-13(12)26(21,24)25/h4-10,22H,2-3,11H2,1H3,(H,18,19,20,23)
InChIKeyRRPQQFDRCHCXEU-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.15
Rot. Bonds5

About 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide

2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54695993) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54695993
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESCCCCN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O
InChIInChI=1S/C17H18N4O4S/c1-2-3-11-21-14(16(23)20-17-18-9-6-10-19-17)15(22)12-7-4-5-8-13(12)26(21,24)25/h4-10,22H,2-3,11H2,1H3,(H,18,19,20,23)
InChIKeyRRPQQFDRCHCXEU-UHFFFAOYSA-N
XLogP2.15
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide (CID 54695993) is 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide is CCCCN1C(C(=O)Nc2ncccn2)=C(O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is RRPQQFDRCHCXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-2-3-11-21-14(16(23)20-17-18-9-6-10-19-17)15(22)12-7-4-5-8-13(12)26(21,24)25/h4-10,22H,2-3,11H2,1H3,(H,18,19,20,23).
What are the key properties of 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-1,1-dioxo-N-pyrimidin-2-yl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54695993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).