methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

C19H20N4O3S — CID 46411664

IUPACmethyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c(C)c1C(=O)OC
InChIInChI=1S/C19H20N4O3S/c1-4-14-15(18(25)26-3)11(2)16(22-14)17(24)21-12-6-5-7-13(10-12)23-9-8-20-19(23)27/h5-10,22H,4H2,1-3H3,(H,20,27)(H,21,24)
InChIKeyFROGNUPRJMLQRO-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate

methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46411664) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID46411664
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Namemethyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c(C)c1C(=O)OC
InChIInChI=1S/C19H20N4O3S/c1-4-14-15(18(25)26-3)11(2)16(22-14)17(24)21-12-6-5-7-13(10-12)23-9-8-20-19(23)27/h5-10,22H,4H2,1-3H3,(H,20,27)(H,21,24)
InChIKeyFROGNUPRJMLQRO-UHFFFAOYSA-N
XLogP3.77
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate (CID 46411664) is methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)Nc2cccc(-n3cc[nH]c3=S)c2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is FROGNUPRJMLQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-4-14-15(18(25)26-3)11(2)16(22-14)17(24)21-12-6-5-7-13(10-12)23-9-8-20-19(23)27/h5-10,22H,4H2,1-3H3,(H,20,27)(H,21,24).
What are the key properties of methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate?
methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-methyl-5-[[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46411664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).