ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H22N4O4S — CID 7816677

IUPACethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C)c1C
InChIInChI=1S/C19H22N4O4S/c1-6-26-18(25)14-10(2)15(20-11(14)3)16(24)12(4)28-19-22-21-17(23(19)5)13-8-7-9-27-13/h7-9,12,20H,6H2,1-5H3/t12-/m0/s1
InChIKeyQRPHZNXFAJFHCH-LBPRGKRZSA-N
MW402.48 g/mol
LogP3.56
Rot. Bonds7

About ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7816677) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7816677
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Nameethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C)c1C
InChIInChI=1S/C19H22N4O4S/c1-6-26-18(25)14-10(2)15(20-11(14)3)16(24)12(4)28-19-22-21-17(23(19)5)13-8-7-9-27-13/h7-9,12,20H,6H2,1-5H3/t12-/m0/s1
InChIKeyQRPHZNXFAJFHCH-LBPRGKRZSA-N
XLogP3.56
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-[2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4794901
ethyl 2,4-dimethyl-5-[(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7514176
ethyl 5-[2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7273049
ethyl 5-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4817356
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)-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
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
ethyl 5-[(2R)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40927663
(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 8889345
1-(4-tert-butylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 16516547
ethyl 5-[(2R)-2-(4-chlorophenyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2123948

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 7816677) is ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)Sc2nnc(-c3ccco3)n2C)c1C.
What is the InChIKey of ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QRPHZNXFAJFHCH-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-6-26-18(25)14-10(2)15(20-11(14)3)16(24)12(4)28-19-22-21-17(23(19)5)13-8-7-9-27-13/h7-9,12,20H,6H2,1-5H3/t12-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 402.48 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7816677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).