methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C14H18N4O3S2 — CID 126757275

IUPACmethyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2C[C@H](NSCCO)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H18N4O3S2/c1-21-14(20)10-7-16-12(13-15-2-4-22-13)18-8-9(6-11(10)18)17-23-5-3-19/h2,4,9,17,19H,3,5-8H2,1H3/t9-/m0/s1
InChIKeyVAUDBADHAYAQFO-VIFPVBQESA-N
MW354.46 g/mol
LogP0.63
Rot. Bonds6

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

methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 126757275) has the molecular formula C14H18N4O3S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID126757275
Molecular FormulaC14H18N4O3S2
Molecular Weight354.46 g/mol
Exact Mass354.08
IUPAC Namemethyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2C[C@H](NSCCO)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H18N4O3S2/c1-21-14(20)10-7-16-12(13-15-2-4-22-13)18-8-9(6-11(10)18)17-23-5-3-19/h2,4,9,17,19H,3,5-8H2,1H3/t9-/m0/s1
InChIKeyVAUDBADHAYAQFO-VIFPVBQESA-N
XLogP0.63
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 126757275) is methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2C[C@H](NSCCO)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is VAUDBADHAYAQFO-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N4O3S2/c1-21-14(20)10-7-16-12(13-15-2-4-22-13)18-8-9(6-11(10)18)17-23-5-3-19/h2,4,9,17,19H,3,5-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl (6S)-6-(2-hydroxyethylsulfanylamino)-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 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 126757275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).