ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C18H24N2O4S — CID 11451371

IUPACethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Sc2c(C)[nH]c(C(=O)OCC)c2C)c1C
InChIInChI=1S/C18H24N2O4S/c1-7-23-17(21)13-9(3)15(11(5)19-13)25-16-10(4)14(20-12(16)6)18(22)24-8-2/h19-20H,7-8H2,1-6H3
InChIKeyJMNCKKCLWAFRDM-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.08
Rot. Bonds6

About ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 11451371) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID11451371
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(Sc2c(C)[nH]c(C(=O)OCC)c2C)c1C
InChIInChI=1S/C18H24N2O4S/c1-7-23-17(21)13-9(3)15(11(5)19-13)25-16-10(4)14(20-12(16)6)18(22)24-8-2/h19-20H,7-8H2,1-6H3
InChIKeyJMNCKKCLWAFRDM-UHFFFAOYSA-N
XLogP4.08
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 4-(3,5-dichlorophenyl)sulfanyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 68702715
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)thallium
CID 10951554
ethyl 3-(cyclopropanecarbonyl)-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 13349846
CID 171535763
CID 171535763
(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)iminoazanide
CID 134836459
ethyl 4-(2-bromoacetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20624026
ethyl 3,5-dimethyl-4-(3-oxopropyl)-1H-pyrrole-2-carboxylate
CID 86238468
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
ethyl 4-(1,2-dibromoethenyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 623097
2-O-ethyl 4-O-prop-2-enyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9405159
(E)-3-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)prop-2-enoic acid
CID 5376882
2-O-butyl 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 52527992

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 11451371) is ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(Sc2c(C)[nH]c(C(=O)OCC)c2C)c1C.
What is the InChIKey of ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JMNCKKCLWAFRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4S/c1-7-23-17(21)13-9(3)15(11(5)19-13)25-16-10(4)14(20-12(16)6)18(22)24-8-2/h19-20H,7-8H2,1-6H3.
What are the key properties of ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 364.47 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrol-3-yl)sulfanyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 11451371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).