2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid

C18H25NO5S — CID 39729130

IUPAC2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOC(=O)c1c(NC(=O)CC2(CC(=O)O)CCCCC2)sc(C)c1C
InChIInChI=1S/C18H25NO5S/c1-11-12(2)25-16(15(11)17(23)24-3)19-13(20)9-18(10-14(21)22)7-5-4-6-8-18/h4-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFWVRKZGAXRRXSK-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.91
Rot. Bonds6

About 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 39729130) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID39729130
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
SMILESCOC(=O)c1c(NC(=O)CC2(CC(=O)O)CCCCC2)sc(C)c1C
InChIInChI=1S/C18H25NO5S/c1-11-12(2)25-16(15(11)17(23)24-3)19-13(20)9-18(10-14(21)22)7-5-4-6-8-18/h4-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyFWVRKZGAXRRXSK-UHFFFAOYSA-N
XLogP3.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 108808755
methyl 2-[[2-(azocan-1-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 2655336
methyl 2-[(1-aminocyclobutanecarbonyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 81173155
methyl 2-[3-[3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-3-oxopropyl]sulfanylpropanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4244442
methyl 4,5-dimethyl-2-(3-methylbut-2-enoylamino)thiophene-3-carboxylate
CID 113220579
methyl 2-[[2-(2-methoxyacetyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 8018665
methyl 2-(7-aminoheptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 61260025
methyl 2-[[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7222796
methyl 2-[[2-(3-methoxypropylamino)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate;oxalic acid
CID 11948729
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 51933764
methyl 2-[[2-(2,6-dimethylmorpholin-4-yl)acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6465207
2-[1-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 43235067

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid (CID 39729130) is 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid is COC(=O)c1c(NC(=O)CC2(CC(=O)O)CCCCC2)sc(C)c1C.
What is the InChIKey of 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is FWVRKZGAXRRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-11-12(2)25-16(15(11)17(23)24-3)19-13(20)9-18(10-14(21)22)7-5-4-6-8-18/h4-10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 367.47 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 39729130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).