6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C17H18N4O4S — CID 99935821

IUPAC6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@@H]1Cc3ccccc3S(=O)(=O)N1)C2
InChIInChI=1S/C17H18N4O4S/c1-10-18-14-9-21(8-12(14)16(22)20(10)2)17(23)13-7-11-5-3-4-6-15(11)26(24,25)19-13/h3-6,13,19H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyJTTHLPLNWNMIML-ZDUSSCGKSA-N
MW374.42 g/mol
LogP-0.17
Rot. Bonds1

About 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 99935821) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID99935821
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)[C@@H]1Cc3ccccc3S(=O)(=O)N1)C2
InChIInChI=1S/C17H18N4O4S/c1-10-18-14-9-21(8-12(14)16(22)20(10)2)17(23)13-7-11-5-3-4-6-15(11)26(24,25)19-13/h3-6,13,19H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyJTTHLPLNWNMIML-ZDUSSCGKSA-N
XLogP-0.17
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 99935821) is 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(C(=O)[C@@H]1Cc3ccccc3S(=O)(=O)N1)C2.
What is the InChIKey of 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is JTTHLPLNWNMIML-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10-18-14-9-21(8-12(14)16(22)20(10)2)17(23)13-7-11-5-3-4-6-15(11)26(24,25)19-13/h3-6,13,19H,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 374.42 g/mol, XLogP of -0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 99935821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).