ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C14H18N4O3S2 — CID 126756669

IUPACethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NS(C)=O)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H18N4O3S2/c1-3-21-14(19)10-7-16-12(13-15-4-5-22-13)18-8-9(6-11(10)18)17-23(2)20/h4-5,9,17H,3,6-8H2,1-2H3
InChIKeyPYVQEJLMFVJLEC-UHFFFAOYSA-N
MW354.46 g/mol
LogP0.68
Rot. Bonds5

About ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126756669) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126756669
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Nameethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NS(C)=O)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H18N4O3S2/c1-3-21-14(19)10-7-16-12(13-15-4-5-22-13)18-8-9(6-11(10)18)17-23(2)20/h4-5,9,17H,3,6-8H2,1-2H3
InChIKeyPYVQEJLMFVJLEC-UHFFFAOYSA-N
XLogP0.68
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126756669) is ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(NS(C)=O)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is PYVQEJLMFVJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-3-21-14(19)10-7-16-12(13-15-4-5-22-13)18-8-9(6-11(10)18)17-23(2)20/h4-5,9,17H,3,6-8H2,1-2H3.
What are the key properties of ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 354.46 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(methanesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126756669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).