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

C14H16F2N4O4S2 — CID 144965914

IUPACethyl (6S)-6-(difluoromethylsulfonylamino)-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)(=O)C(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H16F2N4O4S2/c1-2-24-13(21)9-6-18-11(12-17-3-4-25-12)20-7-8(5-10(9)20)19-26(22,23)14(15)16/h3-4,8,14,19H,2,5-7H2,1H3/t8-/m0/s1
InChIKeyGOJGOYVPZCMHJA-QMMMGPOBSA-N
MW406.44 g/mol
LogP0.94
Rot. Bonds6

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

ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (PubChem CID 144965914) has the molecular formula C14H16F2N4O4S2 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
PubChem CID144965914
Molecular FormulaC14H16F2N4O4S2
Molecular Weight406.44 g/mol
Exact Mass406.06
IUPAC Nameethyl (6S)-6-(difluoromethylsulfonylamino)-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)(=O)C(F)F)CN2C(c2nccs2)=NC1
InChIInChI=1S/C14H16F2N4O4S2/c1-2-24-13(21)9-6-18-11(12-17-3-4-25-12)20-7-8(5-10(9)20)19-26(22,23)14(15)16/h3-4,8,14,19H,2,5-7H2,1H3/t8-/m0/s1
InChIKeyGOJGOYVPZCMHJA-QMMMGPOBSA-N
XLogP0.94
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The IUPAC name of ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate (CID 144965914) is ethyl (6S)-6-(difluoromethylsulfonylamino)-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-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl (6S)-6-(difluoromethylsulfonylamino)-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)(=O)C(F)F)CN2C(c2nccs2)=NC1.
What is the InChIKey of ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
The InChIKey is GOJGOYVPZCMHJA-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H16F2N4O4S2/c1-2-24-13(21)9-6-18-11(12-17-3-4-25-12)20-7-8(5-10(9)20)19-26(22,23)14(15)16/h3-4,8,14,19H,2,5-7H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate?
ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(difluoromethylsulfonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate is sourced from PubChem (CID 144965914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).