tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane

C23H36N2O3S — CID 143931408

IUPACtert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
SMILESCC.CC.Cc1ccc(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C19H24N2O3S.2C2H6/c1-13-5-7-15(8-6-13)21-17(22)16(14-9-10-25-12-14)11-20-18(23)24-19(2,3)4;2*1-2/h5-10,12,16H,11H2,1-4H3,(H,20,23)(H,21,22);2*1-2H3
InChIKeyPDCIPKPWNAGROC-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.36
Rot. Bonds5

About tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane

tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane (PubChem CID 143931408) has the molecular formula C23H36N2O3S and a molecular weight of 420.62 g/mol. Its IUPAC name is tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
PubChem CID143931408
Molecular FormulaC23H36N2O3S
Molecular Weight420.62 g/mol
Exact Mass420.24
IUPAC Nametert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane
SMILESCC.CC.Cc1ccc(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccsc2)cc1
InChIInChI=1S/C19H24N2O3S.2C2H6/c1-13-5-7-15(8-6-13)21-17(22)16(14-9-10-25-12-14)11-20-18(23)24-19(2,3)4;2*1-2/h5-10,12,16H,11H2,1-4H3,(H,20,23)(H,21,22);2*1-2H3
InChIKeyPDCIPKPWNAGROC-UHFFFAOYSA-N
XLogP6.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-thiophen-3-ylpropanoic acid
CID 129366888
tert-butyl N-[3-(1,2-benzothiazol-6-ylamino)-3-oxo-2-thiophen-3-ylpropyl]carbamate
CID 139490902
tert-butyl N-[[1-(4-methylanilino)-1-oxopropan-2-yl]amino]carbamate
CID 134508363
tert-butyl N-[(2S)-2-[methyl-[(4-methylphenyl)carbamoyl]amino]propyl]carbamate
CID 95323148
tert-butyl N-thiophen-3-ylcarbamate
CID 736476
4-[[(2S)-4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-thiophen-3-ylbutanoyl]amino]pentanoyl]amino]benzoic acid
CID 70082537
N-(3-hydroxy-3-thiophen-3-ylpropyl)-N'-(4-methylphenyl)oxamide
CID 121132268
tert-butyl N-[(2R)-1-[4-[4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]anilino]-1-oxopropan-2-yl]carbamate
CID 163359763
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309
tert-butyl 4-[4-[[2-[4-[(2,4-dimethylbenzoyl)oxymethyl]phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
CID 156562846
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
tert-butyl 4-[4-[[2-[4-(2,4-dimethylbenzoyl)oxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]phenyl]pyrazole-1-carboxylate
CID 156562828

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane (CID 143931408) is tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane is CC.CC.Cc1ccc(NC(=O)C(CNC(=O)OC(C)(C)C)c2ccsc2)cc1.
What is the InChIKey of tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane?
The InChIKey is PDCIPKPWNAGROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S.2C2H6/c1-13-5-7-15(8-6-13)21-17(22)16(14-9-10-25-12-14)11-20-18(23)24-19(2,3)4;2*1-2/h5-10,12,16H,11H2,1-4H3,(H,20,23)(H,21,22);2*1-2H3.
What are the key properties of tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane?
tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane has a molecular weight of 420.62 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-methylanilino)-3-oxo-2-thiophen-3-ylpropyl]carbamate;ethane is sourced from PubChem (CID 143931408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).