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

C20H21ClFN3O3S — CID 135159719

IUPACethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESC=C(F)/C=C\C(=C(/C)Cl)[C@@H]1N=C(c2nccs2)N2C[C@@H](O)CC2=C1C(=O)OCC
InChIInChI=1S/C20H21ClFN3O3S/c1-4-28-20(27)16-15-9-13(26)10-25(15)18(19-23-7-8-29-19)24-17(16)14(12(3)21)6-5-11(2)22/h5-8,13,17,26H,2,4,9-10H2,1,3H3/b6-5-,14-12-/t13-,17-/m0/s1
InChIKeyKHUOLWLFSWDSAH-STGUQGMQSA-N
MW437.92 g/mol
LogP3.71
Rot. Bonds6

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

ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159719) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159719
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC Nameethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESC=C(F)/C=C\C(=C(/C)Cl)[C@@H]1N=C(c2nccs2)N2C[C@@H](O)CC2=C1C(=O)OCC
InChIInChI=1S/C20H21ClFN3O3S/c1-4-28-20(27)16-15-9-13(26)10-25(15)18(19-23-7-8-29-19)24-17(16)14(12(3)21)6-5-11(2)22/h5-8,13,17,26H,2,4,9-10H2,1,3H3/b6-5-,14-12-/t13-,17-/m0/s1
InChIKeyKHUOLWLFSWDSAH-STGUQGMQSA-N
XLogP3.71
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-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 ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-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-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159719) is ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-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-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-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-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is C=C(F)/C=C\C(=C(/C)Cl)[C@@H]1N=C(c2nccs2)N2C[C@@H](O)CC2=C1C(=O)OCC.
What is the InChIKey of ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is KHUOLWLFSWDSAH-STGUQGMQSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c1-4-28-20(27)16-15-9-13(26)10-25(15)18(19-23-7-8-29-19)24-17(16)14(12(3)21)6-5-11(2)22/h5-8,13,17,26H,2,4,9-10H2,1,3H3/b6-5-,14-12-/t13-,17-/m0/s1.
What are the key properties of ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 437.92 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S)-3-[(2Z,4Z)-2-chloro-6-fluorohepta-2,4,6-trien-3-yl]-6-hydroxy-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).