methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate

C24H30N4O4S — CID 143877374

IUPACmethyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(SNC(CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C24H30N4O4S/c1-17-8-12-28(13-9-17)23(29)20(10-14-27-11-4-5-19(27)16-25)26-33-22-15-18(24(30)32-3)6-7-21(22)31-2/h4-7,11,15,17,20,26H,8-10,12-14H2,1-3H3
InChIKeyJFFXTGHZZINRHY-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.47
Rot. Bonds9

About methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate

methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate (PubChem CID 143877374) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate
PubChem CID143877374
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Namemethyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(SNC(CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C24H30N4O4S/c1-17-8-12-28(13-9-17)23(29)20(10-14-27-11-4-5-19(27)16-25)26-33-22-15-18(24(30)32-3)6-7-21(22)31-2/h4-7,11,15,17,20,26H,8-10,12-14H2,1-3H3
InChIKeyJFFXTGHZZINRHY-UHFFFAOYSA-N
XLogP3.47
TPSA96.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate?
The IUPAC name of methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate (CID 143877374) is methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate is COC(=O)c1ccc(OC)c(SNC(CCn2cccc2C#N)C(=O)N2CCC(C)CC2)c1.
What is the InChIKey of methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate?
The InChIKey is JFFXTGHZZINRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-17-8-12-28(13-9-17)23(29)20(10-14-27-11-4-5-19(27)16-25)26-33-22-15-18(24(30)32-3)6-7-21(22)31-2/h4-7,11,15,17,20,26H,8-10,12-14H2,1-3H3.
What are the key properties of methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate?
methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate has a molecular weight of 470.60 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2-cyanopyrrol-1-yl)-1-(4-methylpiperidin-1-yl)-1-oxobutan-2-yl]amino]sulfanyl-4-methoxybenzoate is sourced from PubChem (CID 143877374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).