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

C18H21NO3S2 — CID 7521418

IUPACmethyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C18H21NO3S2/c1-11-5-7-14(8-6-11)23-10-9-15(20)19-17-16(18(21)22-4)12(2)13(3)24-17/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKeyRQYUMFJLHUMSSL-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.58
Rot. Bonds6

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

methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate (PubChem CID 7521418) has the molecular formula C18H21NO3S2 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
PubChem CID7521418
Molecular FormulaC18H21NO3S2
Molecular Weight363.50 g/mol
Exact Mass363.10
IUPAC Namemethyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc(C)c1C
InChIInChI=1S/C18H21NO3S2/c1-11-5-7-14(8-6-11)23-10-9-15(20)19-17-16(18(21)22-4)12(2)13(3)24-17/h5-8H,9-10H2,1-4H3,(H,19,20)
InChIKeyRQYUMFJLHUMSSL-UHFFFAOYSA-N
XLogP4.58
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4,5-dimethyl-2-[4-(4-methylphenyl)sulfanylbutanoylamino]thiophene-3-carboxylate
CID 41086291
methyl 4,5-dimethyl-2-(4-phenylsulfanylbutanoylamino)thiophene-3-carboxylate
CID 41085962
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 23833319
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 6-ethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7545341
methyl 4,5-dimethyl-2-[3-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)propanoylamino]thiophene-3-carboxylate
CID 46303772
diethyl 3-methyl-5-(3-phenylsulfanylpropanoylamino)thiophene-2,4-dicarboxylate
CID 23912731
methyl 6-benzyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 29033936
3-O-ethyl 6-O-methyl 2-[3-(4-methylphenyl)sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018072
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate (CID 7521418) is methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CCSc2ccc(C)cc2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
The InChIKey is RQYUMFJLHUMSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S2/c1-11-5-7-14(8-6-11)23-10-9-15(20)19-17-16(18(21)22-4)12(2)13(3)24-17/h5-8H,9-10H2,1-4H3,(H,19,20).
What are the key properties of methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 4.58, 6 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-[3-(4-methylphenyl)sulfanylpropanoylamino]thiophene-3-carboxylate is sourced from PubChem (CID 7521418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).