(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

C19H22N4O2S2 — CID 8750395

IUPAC(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
SMILESCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1
InChIInChI=1S/C19H22N4O2S2/c1-6-23-18(14-8-7-9-26-14)21-22-19(23)27-13(5)17(25)16-10(2)15(12(4)24)11(3)20-16/h7-9,13,20H,6H2,1-5H3/t13-/m1/s1
InChIKeyPAPLEOOYEFUNPW-CYBMUJFWSA-N
MW402.55 g/mol
LogP4.54
Rot. Bonds7

About (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

(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 (PubChem CID 8750395) has the molecular formula C19H22N4O2S2 and a molecular weight of 402.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID8750395
Molecular FormulaC19H22N4O2S2
Molecular Weight402.55 g/mol
Exact Mass402.12
IUPAC Name(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
SMILESCCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1
InChIInChI=1S/C19H22N4O2S2/c1-6-23-18(14-8-7-9-26-14)21-22-19(23)27-13(5)17(25)16-10(2)15(12(4)24)11(3)20-16/h7-9,13,20H,6H2,1-5H3/t13-/m1/s1
InChIKeyPAPLEOOYEFUNPW-CYBMUJFWSA-N
XLogP4.54
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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(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
(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
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8751420
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CID 40917769
(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
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(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 7266226
methyl 2,4-dimethyl-5-[(2S)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7360218
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CID 42975700
4-ethyl-3-[1-(4-fluorophenyl)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(C)=O)c2C)nnc1-c1cccs1.
What is the InChIKey of (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?
The InChIKey is PAPLEOOYEFUNPW-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H22N4O2S2/c1-6-23-18(14-8-7-9-26-14)21-22-19(23)27-13(5)17(25)16-10(2)15(12(4)24)11(3)20-16/h7-9,13,20H,6H2,1-5H3/t13-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 8750395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).