ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C21H22ClFN4O2S2 — CID 135159638

IUPACethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NSC)CN2C(c2nccs2)=NC1C1=C(Cl)CC=C(F)C=C1
InChIInChI=1S/C21H22ClFN4O2S2/c1-3-29-21(28)17-16-10-13(26-30-2)11-27(16)19(20-24-8-9-31-20)25-18(17)14-6-4-12(23)5-7-15(14)22/h4-6,8-9,13,18,26H,3,7,10-11H2,1-2H3
InChIKeyTXFCGJMKFGQGRO-UHFFFAOYSA-N
MW481.02 g/mol
LogP4.34
Rot. Bonds6

About ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159638) has the molecular formula C21H22ClFN4O2S2 and a molecular weight of 481.02 g/mol. Its IUPAC name is ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159638
Molecular FormulaC21H22ClFN4O2S2
Molecular Weight481.02 g/mol
Exact Mass480.09
IUPAC Nameethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2CC(NSC)CN2C(c2nccs2)=NC1C1=C(Cl)CC=C(F)C=C1
InChIInChI=1S/C21H22ClFN4O2S2/c1-3-29-21(28)17-16-10-13(26-30-2)11-27(16)19(20-24-8-9-31-20)25-18(17)14-6-4-12(23)5-7-15(14)22/h4-6,8-9,13,18,26H,3,7,10-11H2,1-2H3
InChIKeyTXFCGJMKFGQGRO-UHFFFAOYSA-N
XLogP4.34
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.02
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-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 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159638) is ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2CC(NSC)CN2C(c2nccs2)=NC1C1=C(Cl)CC=C(F)C=C1.
What is the InChIKey of ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is TXFCGJMKFGQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S2/c1-3-29-21(28)17-16-10-13(26-30-2)11-27(16)19(20-24-8-9-31-20)25-18(17)14-6-4-12(23)5-7-15(14)22/h4-6,8-9,13,18,26H,3,7,10-11H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 481.02 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-5-fluorocyclohepta-1,4,6-trien-1-yl)-6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).