(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one

C20H21N5O2S2 — CID 41155758

IUPAC(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1cc(C(=O)[C@@H](C)Sc2nnnn2Cc2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H21N5O2S2/c1-13-10-18(14(2)24(13)11-16-6-4-8-27-16)19(26)15(3)29-20-21-22-23-25(20)12-17-7-5-9-28-17/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1
InChIKeyRWSYLENJAXFHLP-OAHLLOKOSA-N
MW427.56 g/mol
LogP4.21
Rot. Bonds8

About (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one

(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 41155758) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID41155758
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one
SMILESCc1cc(C(=O)[C@@H](C)Sc2nnnn2Cc2cccs2)c(C)n1Cc1ccco1
InChIInChI=1S/C20H21N5O2S2/c1-13-10-18(14(2)24(13)11-16-6-4-8-27-16)19(26)15(3)29-20-21-22-23-25(20)12-17-7-5-9-28-17/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1
InChIKeyRWSYLENJAXFHLP-OAHLLOKOSA-N
XLogP4.21
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 8663308
1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 9208434
(2S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 8010810
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-1-one
CID 8605535
N-(3-bromophenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46649990
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 2524242
N-(furan-2-ylmethyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 78805100
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 9384614
N-prop-2-ynyl-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 47145688
2-[2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoylamino]thiophene-3-carboxamide
CID 46639630
N-(2-bromo-4-methylphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46639627
N-[(2-fluorophenyl)methyl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 86919369

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one (CID 41155758) is (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one is Cc1cc(C(=O)[C@@H](C)Sc2nnnn2Cc2cccs2)c(C)n1Cc1ccco1.
What is the InChIKey of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is RWSYLENJAXFHLP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-13-10-18(14(2)24(13)11-16-6-4-8-27-16)19(26)15(3)29-20-21-22-23-25(20)12-17-7-5-9-28-17/h4-10,15H,11-12H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one?
(2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 427.56 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 41155758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).