[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium

C20H25F2N2O5S+ — CID 2508598

IUPAC[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(OC(F)F)c(OC)c2)sc(C)c1C
InChIInChI=1S/C20H24F2N2O5S/c1-11-12(2)30-18(17(11)19(26)28-5)23-16(25)10-24(3)9-13-6-7-14(29-20(21)22)15(8-13)27-4/h6-8,20H,9-10H2,1-5H3,(H,23,25)/p+1
InChIKeyBVRPDBLGTJBGHH-UHFFFAOYSA-O
MW443.49 g/mol
LogP2.41
Rot. Bonds9

About [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium

[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium (PubChem CID 2508598) has the molecular formula C20H25F2N2O5S+ and a molecular weight of 443.49 g/mol. Its IUPAC name is [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
PubChem CID2508598
Molecular FormulaC20H25F2N2O5S+
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Name[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(OC(F)F)c(OC)c2)sc(C)c1C
InChIInChI=1S/C20H24F2N2O5S/c1-11-12(2)30-18(17(11)19(26)28-5)23-16(25)10-24(3)9-13-6-7-14(29-20(21)22)15(8-13)27-4/h6-8,20H,9-10H2,1-5H3,(H,23,25)/p+1
InChIKeyBVRPDBLGTJBGHH-UHFFFAOYSA-O
XLogP2.41
TPSA78.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-methylazanium
CID 2657779
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 2512023
[2-(2-benzoylanilino)-2-oxoethyl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 2514338
methyl 2-[[2-(3,4-diethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 5139669
2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 4140165
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-(2,3-dimethylanilino)-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 2656783
[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]-[(4-bromophenyl)methyl]-methylazanium
CID 2698685
[2-(2,5-dichloroanilino)-2-oxoethyl]-[(3,4-dimethoxyphenyl)methyl]-methylazanium
CID 2698887
methyl 2-[[2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8551046
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 8798780
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The IUPAC name of [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium (CID 2508598) is [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The canonical SMILES for [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium is COC(=O)c1c(NC(=O)C[NH+](C)Cc2ccc(OC(F)F)c(OC)c2)sc(C)c1C.
What is the InChIKey of [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
The InChIKey is BVRPDBLGTJBGHH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24F2N2O5S/c1-11-12(2)30-18(17(11)19(26)28-5)23-16(25)10-24(3)9-13-6-7-14(29-20(21)22)15(8-13)27-4/h6-8,20H,9-10H2,1-5H3,(H,23,25)/p+1.
What are the key properties of [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium?
[4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium has a molecular weight of 443.49 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-3-methoxyphenyl]methyl-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 2508598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).