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

C18H19ClN4O4S3 — CID 144966127

IUPACmethyl 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
SMILESCOC(=O)C1=C2CC(N(C)S(C)(=O)=O)CN2C(c2nccs2)=NC1c1sccc1Cl
InChIInChI=1S/C18H19ClN4O4S3/c1-22(30(3,25)26)10-8-12-13(18(24)27-2)14(15-11(19)4-6-28-15)21-16(23(12)9-10)17-20-5-7-29-17/h4-7,10,14H,8-9H2,1-3H3
InChIKeyDASDUINNCGWPCD-UHFFFAOYSA-N
MW487.03 g/mol
LogP2.75
Rot. Bonds5

About 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

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 (PubChem CID 144966127) has the molecular formula C18H19ClN4O4S3 and a molecular weight of 487.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID144966127
Molecular FormulaC18H19ClN4O4S3
Molecular Weight487.03 g/mol
Exact Mass486.03
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C2CC(N(C)S(C)(=O)=O)CN2C(c2nccs2)=NC1c1sccc1Cl
InChIInChI=1S/C18H19ClN4O4S3/c1-22(30(3,25)26)10-8-12-13(18(24)27-2)14(15-11(19)4-6-28-15)21-16(23(12)9-10)17-20-5-7-29-17/h4-7,10,14H,8-9H2,1-3H3
InChIKeyDASDUINNCGWPCD-UHFFFAOYSA-N
XLogP2.75
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.03
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C2CC(N(C)S(C)(=O)=O)CN2C(c2nccs2)=NC1c1sccc1Cl.
What is the InChIKey of 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?
The InChIKey is DASDUINNCGWPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O4S3/c1-22(30(3,25)26)10-8-12-13(18(24)27-2)14(15-11(19)4-6-28-15)21-16(23(12)9-10)17-20-5-7-29-17/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 487.03 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144966127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).