methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate

C19H23NO3S2 — CID 41086291

IUPACmethyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCSc2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C19H23NO3S2/c1-12-7-9-15(10-8-12)24-11-5-6-16(21)20-18-17(19(22)23-4)13(2)14(3)25-18/h7-10H,5-6,11H2,1-4H3,(H,20,21)
InChIKeyMHRBYXIPFKWTFF-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.97
Rot. Bonds7

About methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate (PubChem CID 41086291) has the molecular formula C19H23NO3S2 and a molecular weight of 377.53 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
PubChem CID41086291
Molecular FormulaC19H23NO3S2
Molecular Weight377.53 g/mol
Exact Mass377.11
IUPAC Namemethyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCCSc2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C19H23NO3S2/c1-12-7-9-15(10-8-12)24-11-5-6-16(21)20-18-17(19(22)23-4)13(2)14(3)25-18/h7-10H,5-6,11H2,1-4H3,(H,20,21)
InChIKeyMHRBYXIPFKWTFF-UHFFFAOYSA-N
XLogP4.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
CID 7521418
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
methyl 4,5-dimethyl-2-[4-(thiophene-2-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 51182401
methyl 4,5-dimethyl-2-[4-(thiophene-3-carbonylamino)butanoylamino]thiophene-3-carboxylate
CID 78802955
methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 41274567
methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545341
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate (CID 41086291) is methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCCSc2ccc(C)cc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate?
The InChIKey is MHRBYXIPFKWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S2/c1-12-7-9-15(10-8-12)24-11-5-6-16(21)20-18-17(19(22)23-4)13(2)14(3)25-18/h7-10H,5-6,11H2,1-4H3,(H,20,21).
What are the key properties of methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 41086291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).