N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H17N5O4S — CID 146038170

IUPACN-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1)c1cc2ncccn2n1
InChIInChI=1S/C18H17N5O4S/c24-18(14-9-17-19-6-3-7-22(17)21-14)20-12-8-13-11-27-15-4-1-2-5-16(15)28(25,26)23(13)10-12/h1-7,9,12-13H,8,10-11H2,(H,20,24)/t12-,13-/m0/s1
InChIKeySALCOZLATBXHLZ-STQMWFEESA-N
MW399.43 g/mol
LogP0.68
Rot. Bonds2

About N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 146038170) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID146038170
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC NameN-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1)c1cc2ncccn2n1
InChIInChI=1S/C18H17N5O4S/c24-18(14-9-17-19-6-3-7-22(17)21-14)20-12-8-13-11-27-15-4-1-2-5-16(15)28(25,26)23(13)10-12/h1-7,9,12-13H,8,10-11H2,(H,20,24)/t12-,13-/m0/s1
InChIKeySALCOZLATBXHLZ-STQMWFEESA-N
XLogP0.68
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 146038170) is N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(N[C@H]1C[C@H]2COc3ccccc3S(=O)(=O)N2C1)c1cc2ncccn2n1.
What is the InChIKey of N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SALCOZLATBXHLZ-STQMWFEESA-N. The full InChI is InChI=1S/C18H17N5O4S/c24-18(14-9-17-19-6-3-7-22(17)21-14)20-12-8-13-11-27-15-4-1-2-5-16(15)28(25,26)23(13)10-12/h1-7,9,12-13H,8,10-11H2,(H,20,24)/t12-,13-/m0/s1.
What are the key properties of N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3aS)-10,10-dioxo-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-b][5,1,2]benzoxathiazepin-2-yl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 146038170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).