tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate

C16H22N2O2S — CID 163870826

IUPACtert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate
SMILESCC1C=CSC1c1ccc(NC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C16H22N2O2S/c1-10-7-8-21-14(10)11-5-6-13(12(17)9-11)18-15(19)20-16(2,3)4/h5-10,14H,17H2,1-4H3,(H,18,19)
InChIKeyPKQGWDCWYNAIEB-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.55
Rot. Bonds2

About tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate

tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate (PubChem CID 163870826) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate
PubChem CID163870826
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Nametert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate
SMILESCC1C=CSC1c1ccc(NC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C16H22N2O2S/c1-10-7-8-21-14(10)11-5-6-13(12(17)9-11)18-15(19)20-16(2,3)4/h5-10,14H,17H2,1-4H3,(H,18,19)
InChIKeyPKQGWDCWYNAIEB-UHFFFAOYSA-N
XLogP4.55
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate (CID 163870826) is tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate is CC1C=CSC1c1ccc(NC(=O)OC(C)(C)C)c(N)c1.
What is the InChIKey of tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate?
The InChIKey is PKQGWDCWYNAIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-10-7-8-21-14(10)11-5-6-13(12(17)9-11)18-15(19)20-16(2,3)4/h5-10,14H,17H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate?
tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate has a molecular weight of 306.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-amino-4-(3-methyl-2,3-dihydrothiophen-2-yl)phenyl]carbamate is sourced from PubChem (CID 163870826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).