(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

C23H28N4O3S — CID 40917769

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C23H28N4O3S/c1-14-20(16(3)28)15(2)24-21(14)22(29)17(4)31-23-26-25-19(27(23)11-12-30-5)13-18-9-7-6-8-10-18/h6-10,17,24H,11-13H2,1-5H3/t17-/m0/s1
InChIKeyUVZZIEINVMIZAD-KRWDZBQOSA-N
MW440.57 g/mol
LogP4.03
Rot. Bonds10

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (PubChem CID 40917769) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
PubChem CID40917769
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
SMILESCOCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIInChI=1S/C23H28N4O3S/c1-14-20(16(3)28)15(2)24-21(14)22(29)17(4)31-23-26-25-19(27(23)11-12-30-5)13-18-9-7-6-8-10-18/h6-10,17,24H,11-13H2,1-5H3/t17-/m0/s1
InChIKeyUVZZIEINVMIZAD-KRWDZBQOSA-N
XLogP4.03
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(2-phenylethyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 40897983
methyl 5-[(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7363158
(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8885936
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8750395
1-[(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]imidazolidin-2-one
CID 8885901
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(1-benzylimidazol-2-yl)sulfanylpropan-1-one
CID 40798075
(2S)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cycloheptylpropanamide
CID 8885926
ethyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817356
(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(tert-butylcarbamoyl)propanamide
CID 8885960
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8881460
(2R)-2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 7681743
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 40702256

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one (CID 40917769) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is COCCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)c1[nH]c(C)c(C(C)=O)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
The InChIKey is UVZZIEINVMIZAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-14-20(16(3)28)15(2)24-21(14)22(29)17(4)31-23-26-25-19(27(23)11-12-30-5)13-18-9-7-6-8-10-18/h6-10,17,24H,11-13H2,1-5H3/t17-/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one has a molecular weight of 440.57 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 40917769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).