ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

C15H17FN4O3S2 — CID 135159756

IUPACethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](NS(=O)/C=C/F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H17FN4O3S2/c1-2-23-15(21)11-8-18-13(14-17-4-5-24-14)20-9-10(7-12(11)20)19-25(22)6-3-16/h3-6,10,19H,2,7-9H2,1H3/b6-3+/t10-,25?/m0/s1
InChIKeyZWLZJXDPPRVSFY-HWBFPZNBSA-N
MW384.46 g/mol
LogP1.49
Rot. Bonds6

About ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate

ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 135159756) has the molecular formula C15H17FN4O3S2 and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID135159756
Molecular FormulaC15H17FN4O3S2
Molecular Weight384.46 g/mol
Exact Mass384.07
IUPAC Nameethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
SMILESCCOC(=O)C1=C2C[C@H](NS(=O)/C=C/F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C15H17FN4O3S2/c1-2-23-15(21)11-8-18-13(14-17-4-5-24-14)20-9-10(7-12(11)20)19-25(22)6-3-16/h3-6,10,19H,2,7-9H2,1H3/b6-3+/t10-,25?/m0/s1
InChIKeyZWLZJXDPPRVSFY-HWBFPZNBSA-N
XLogP1.49
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-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 (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 135159756) is ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is CCOC(=O)C1=C2C[C@H](NS(=O)/C=C/F)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is ZWLZJXDPPRVSFY-HWBFPZNBSA-N. The full InChI is InChI=1S/C15H17FN4O3S2/c1-2-23-15(21)11-8-18-13(14-17-4-5-24-14)20-9-10(7-12(11)20)19-25(22)6-3-16/h3-6,10,19H,2,7-9H2,1H3/b6-3+/t10-,25?/m0/s1.
What are the key properties of ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-[[(E)-2-fluoroethenyl]sulfinylamino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 135159756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).