methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

C20H26N4O3S — CID 133155802

IUPACmethyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOCCn1cccc1C1C(c2ccccn2)NC(=S)N1CCCC(=O)OC
InChIInChI=1S/C20H26N4O3S/c1-26-14-13-23-11-5-8-16(23)19-18(15-7-3-4-10-21-15)22-20(28)24(19)12-6-9-17(25)27-2/h3-5,7-8,10-11,18-19H,6,9,12-14H2,1-2H3,(H,22,28)
InChIKeyCBJKJDAYQACGMV-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.46
Rot. Bonds9

About methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate

methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (PubChem CID 133155802) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
PubChem CID133155802
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Namemethyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
SMILESCOCCn1cccc1C1C(c2ccccn2)NC(=S)N1CCCC(=O)OC
InChIInChI=1S/C20H26N4O3S/c1-26-14-13-23-11-5-8-16(23)19-18(15-7-3-4-10-21-15)22-20(28)24(19)12-6-9-17(25)27-2/h3-5,7-8,10-11,18-19H,6,9,12-14H2,1-2H3,(H,22,28)
InChIKeyCBJKJDAYQACGMV-UHFFFAOYSA-N
XLogP2.46
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S,5R)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100666545
methyl 4-[5-(1,5-dimethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155789
methyl 4-(4-pyridin-2-yl-2-sulfanylidene-5-thiophen-2-ylimidazolidin-1-yl)butanoate
CID 133155440
methyl 4-[5-(1-methylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155915
methyl 4-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155885
methyl 4-[5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155794
methyl 3-[5-(1-cyclopentylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155636
1-(2-hydroxyphenyl)-5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-ylimidazolidine-2-thione
CID 133183190
5-[1-(furan-2-ylmethyl)pyrrol-2-yl]-1-(2-methoxyethyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133222387
methyl 3-[5-[1-(2-methoxyphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanoate
CID 133155625
methyl 4-[5-(5-phenylfuran-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate
CID 133155891
methyl 2-[2-[3-(3-methoxy-3-oxopropyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 133155759

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The IUPAC name of methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate (CID 133155802) is methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The canonical SMILES for methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is COCCn1cccc1C1C(c2ccccn2)NC(=S)N1CCCC(=O)OC.
What is the InChIKey of methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
The InChIKey is CBJKJDAYQACGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-26-14-13-23-11-5-8-16(23)19-18(15-7-3-4-10-21-15)22-20(28)24(19)12-6-9-17(25)27-2/h3-5,7-8,10-11,18-19H,6,9,12-14H2,1-2H3,(H,22,28).
What are the key properties of methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate?
methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate has a molecular weight of 402.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[1-(2-methoxyethyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]butanoate is sourced from PubChem (CID 133155802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).