methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C22H26ClFN4O4S2 — CID 135159841

About methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159841) has the molecular formula C22H26ClFN4O4S2 and a molecular weight of 529.06 g/mol. Its IUPAC name is methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• PubChem CID: 135159841
• Molecular Formula: C22H26ClFN4O4S2
• Molecular Weight: 529.06 g/mol
• Exact Mass: 528.11
• IUPAC Name: methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
• SMILES: C=C(F)/C(Cl)=C(\C=C/C)[C@@H]1N=C(Cc2nccs2)N2C[C@@H](NS(=O)(=O)CC)CC2=C1C(=O)OC
• InChI: InChI=1S/C22H26ClFN4O4S2/c1-5-7-15(20(23)13(3)24)21-19(22(29)32-4)16-10-14(27-34(30,31)6-2)12-28(16)17(26-21)11-18-25-8-9-33-18/h5,7-9,14,21,27H,3,6,10-12H2,1-2,4H3/b7-5-,20-15-/t14-,21-/m0/s1
• InChIKey: QEEUFQFUGCCBND-WHVSVORMSA-N
• XLogP: 3.46
• TPSA: 100.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.06
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The IUPAC name of methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159841) is methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

What is the SMILES notation for methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The canonical SMILES for methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is C=C(F)/C(Cl)=C(\C=C/C)[C@@H]1N=C(Cc2nccs2)N2C[C@@H](NS(=O)(=O)CC)CC2=C1C(=O)OC.

What is the InChIKey of methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

The InChIKey is QEEUFQFUGCCBND-WHVSVORMSA-N. The full InChI is InChI=1S/C22H26ClFN4O4S2/c1-5-7-15(20(23)13(3)24)21-19(22(29)32-4)16-10-14(27-34(30,31)6-2)12-28(16)17(26-21)11-18-25-8-9-33-18/h5,7-9,14,21,27H,3,6,10-12H2,1-2,4H3/b7-5-,20-15-/t14-,21-/m0/s1.

What are the key properties of methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?

methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 529.06 g/mol, XLogP of 3.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,6S)-3-[(3Z,5Z)-3-chloro-2-fluorohepta-1,3,5-trien-4-yl]-6-(ethylsulfonylamino)-1-(1,3-thiazol-2-ylmethyl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).