benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate

C18H22N2O3S — CID 130357633

IUPACbenzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate
SMILESCc1cc(CNC(=O)OCc2ccccc2)c(NC(=O)C(C)C)s1
InChIInChI=1S/C18H22N2O3S/c1-12(2)16(21)20-17-15(9-13(3)24-17)10-19-18(22)23-11-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyMMLFTWNEWBGPTQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.08
Rot. Bonds6

About benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate

benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate (PubChem CID 130357633) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate
PubChem CID130357633
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namebenzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate
SMILESCc1cc(CNC(=O)OCc2ccccc2)c(NC(=O)C(C)C)s1
InChIInChI=1S/C18H22N2O3S/c1-12(2)16(21)20-17-15(9-13(3)24-17)10-19-18(22)23-11-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyMMLFTWNEWBGPTQ-UHFFFAOYSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[[2-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-5-methylthiophen-3-yl]methyl]carbamate
CID 167072060
ethyl N-[[3-(2-methylpropanoylamino)phenyl]methyl]carbamate
CID 60727389
benzyl N-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 26005830
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[[6-(phenylmethoxycarbonylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]carbamate
CID 71477342
benzyl N-[(2-methyl-1,3-oxazol-4-yl)methyl]carbamate
CID 110714627
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
benzyl N-[(2S)-3-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]carbamate
CID 60616500
benzyl N-[2,3-dihydroxy-3-(5-methylthiophen-2-yl)propyl]carbamate
CID 171855314

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate (CID 130357633) is benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate is Cc1cc(CNC(=O)OCc2ccccc2)c(NC(=O)C(C)C)s1.
What is the InChIKey of benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate?
The InChIKey is MMLFTWNEWBGPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(2)16(21)20-17-15(9-13(3)24-17)10-19-18(22)23-11-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate?
benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate has a molecular weight of 346.45 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[5-methyl-2-(2-methylpropanoylamino)thiophen-3-yl]methyl]carbamate is sourced from PubChem (CID 130357633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).