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

C13H16N4O4S3 — CID 135159743

IUPACmethyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(N(C)S(=O)(O)=S)CN2C(c2nccs2)=NC1
InChIInChI=1S/C13H16N4O4S3/c1-16(24(19,20)22)8-5-10-9(13(18)21-2)6-15-11(17(10)7-8)12-14-3-4-23-12/h3-4,8H,5-7H2,1-2H3,(H,19,20,22)
InChIKeyDSABVHXQNMVXEX-UHFFFAOYSA-N
MW388.50 g/mol
LogP0.47
Rot. Bonds4

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

methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159743) has the molecular formula C13H16N4O4S3 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159743
Molecular FormulaC13H16N4O4S3
Molecular Weight388.50 g/mol
Exact Mass388.03
IUPAC Namemethyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCOC(=O)C1=C2CC(N(C)S(=O)(O)=S)CN2C(c2nccs2)=NC1
InChIInChI=1S/C13H16N4O4S3/c1-16(24(19,20)22)8-5-10-9(13(18)21-2)6-15-11(17(10)7-8)12-14-3-4-23-12/h3-4,8H,5-7H2,1-2H3,(H,19,20,22)
InChIKeyDSABVHXQNMVXEX-UHFFFAOYSA-N
XLogP0.47
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate with MolForge

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Related Compounds

methyl 6-[ethyl(methylamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757207
methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144965869
methyl 6-(aminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756198
methyl 6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756684
methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757152
methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757179
methyl 6-(propan-2-ylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757126
methyl 6-[benzoyloxy(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144965848
methyl (6S)-6-(2-hydroxyethylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757275
methyl 6-(benzenesulfinamido)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966010
methyl 6-(pyridin-3-ylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159694
methyl 3-(3-chlorothiophen-2-yl)-6-[methyl(methylsulfonyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144966127

Frequently Asked Questions

What is the IUPAC name of methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159743) is methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is COC(=O)C1=C2CC(N(C)S(=O)(O)=S)CN2C(c2nccs2)=NC1.
What is the InChIKey of methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is DSABVHXQNMVXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4S3/c1-16(24(19,20)22)8-5-10-9(13(18)21-2)6-15-11(17(10)7-8)12-14-3-4-23-12/h3-4,8H,5-7H2,1-2H3,(H,19,20,22).
What are the key properties of methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).