ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C23H24ClIN4O4S2 — CID 135159852

About ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159852) has the molecular formula C23H24ClIN4O4S2 and a molecular weight of 646.96 g/mol. Its IUPAC name is ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 135159852
• Molecular Formula: C23H24ClIN4O4S2
• Molecular Weight: 646.96 g/mol
• Exact Mass: 646.00
• IUPAC Name: ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: CCOC(=O)C1=C2C[C@H](N(C)S(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(I)cc1Cl
• InChI: InChI=1S/C23H24ClIN4O4S2/c1-3-33-23(30)19-18-11-14(28(2)35(31,32)15-5-6-15)12-29(18)21(22-26-8-9-34-22)27-20(19)16-7-4-13(25)10-17(16)24/h4,7-10,14-15,20H,3,5-6,11-12H2,1-2H3/t14-,20-/m0/s1
• InChIKey: APEONJDKZFIGJJ-XOBRGWDASA-N
• XLogP: 4.22
• TPSA: 92.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.96
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159852) is ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(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 ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](N(C)S(=O)(=O)C3CC3)CN2C(c2nccs2)=N[C@H]1c1ccc(I)cc1Cl.

What is the InChIKey of ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is APEONJDKZFIGJJ-XOBRGWDASA-N. The full InChI is InChI=1S/C23H24ClIN4O4S2/c1-3-33-23(30)19-18-11-14(28(2)35(31,32)15-5-6-15)12-29(18)21(22-26-8-9-34-22)27-20(19)16-7-4-13(25)10-17(16)24/h4,7-10,14-15,20H,3,5-6,11-12H2,1-2H3/t14-,20-/m0/s1.

What are the key properties of ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 646.96 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,6S)-3-(2-chloro-4-iodophenyl)-6-[cyclopropylsulfonyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).