(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one

C17H23N5O3S — CID 41118197

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c1C
InChIInChI=1S/C17H23N5O3S/c1-9-14(11(3)23)10(2)18-15(9)16(24)12(4)26-17-19-20-21-22(17)8-13-6-5-7-25-13/h12-13,18H,5-8H2,1-4H3/t12-,13+/m0/s1
InChIKeyJDXSBMMZZXZASN-QWHCGFSZSA-N
MW377.47 g/mol
LogP2.36
Rot. Bonds7

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one (PubChem CID 41118197) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
PubChem CID41118197
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c1C
InChIInChI=1S/C17H23N5O3S/c1-9-14(11(3)23)10(2)18-15(9)16(24)12(4)26-17-19-20-21-22(17)8-13-6-5-7-25-13/h12-13,18H,5-8H2,1-4H3/t12-,13+/m0/s1
InChIKeyJDXSBMMZZXZASN-QWHCGFSZSA-N
XLogP2.36
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51259176
(2R)-N-cyclopropyl-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388416
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 9451520
N-tert-butyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259252
(2R)-N-(methylcarbamoyl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropanamide
CID 9388385
(2R)-1-(1H-indol-3-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 9452468
1-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanoyl]imidazolidin-2-one
CID 17398260
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 8917193
N-benzyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640571
N-(4-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 46640350
N-(3-chlorophenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylpropanamide
CID 51259127
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40847350

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one (CID 41118197) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnnn2C[C@H]2CCCO2)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one?
The InChIKey is JDXSBMMZZXZASN-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-9-14(11(3)23)10(2)18-15(9)16(24)12(4)26-17-19-20-21-22(17)8-13-6-5-7-25-13/h12-13,18H,5-8H2,1-4H3/t12-,13+/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one has a molecular weight of 377.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one is sourced from PubChem (CID 41118197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).