methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate

C24H28N2O3S — CID 167136539

IUPACmethyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c[nH]c(/C=C2\NC(=O)C(CCSc3ccc(C)cc3)=C2C)c1C
InChIInChI=1S/C24H28N2O3S/c1-15-5-8-19(9-6-15)30-12-11-20-17(3)22(26-24(20)28)13-21-16(2)18(14-25-21)7-10-23(27)29-4/h5-6,8-9,13-14,25H,7,10-12H2,1-4H3,(H,26,28)/b22-13-
InChIKeyCXLGYYHDYTYABP-XKZIYDEJSA-N
MW424.57 g/mol
LogP4.71
Rot. Bonds8

About methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate

methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate (PubChem CID 167136539) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate
PubChem CID167136539
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Namemethyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate
SMILESCOC(=O)CCc1c[nH]c(/C=C2\NC(=O)C(CCSc3ccc(C)cc3)=C2C)c1C
InChIInChI=1S/C24H28N2O3S/c1-15-5-8-19(9-6-15)30-12-11-20-17(3)22(26-24(20)28)13-21-16(2)18(14-25-21)7-10-23(27)29-4/h5-6,8-9,13-14,25H,7,10-12H2,1-4H3,(H,26,28)/b22-13-
InChIKeyCXLGYYHDYTYABP-XKZIYDEJSA-N
XLogP4.71
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate?
The IUPAC name of methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate (CID 167136539) is methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate?
The canonical SMILES for methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate is COC(=O)CCc1c[nH]c(/C=C2\NC(=O)C(CCSc3ccc(C)cc3)=C2C)c1C.
What is the InChIKey of methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate?
The InChIKey is CXLGYYHDYTYABP-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-15-5-8-19(9-6-15)30-12-11-20-17(3)22(26-24(20)28)13-21-16(2)18(14-25-21)7-10-23(27)29-4/h5-6,8-9,13-14,25H,7,10-12H2,1-4H3,(H,26,28)/b22-13-.
What are the key properties of methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate?
methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate has a molecular weight of 424.57 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-methyl-5-[(Z)-[3-methyl-4-[2-(4-methylphenyl)sulfanylethyl]-5-oxopyrrol-2-ylidene]methyl]-1H-pyrrol-3-yl]propanoate is sourced from PubChem (CID 167136539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).