tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate

C14H21NO2S — CID 170489830

IUPACtert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate
SMILESCc1ccc(C=CCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H21NO2S/c1-11-8-9-12(18-11)7-5-6-10-15-13(16)17-14(2,3)4/h5,7-9H,6,10H2,1-4H3,(H,15,16)
InChIKeyQRQOMCIWEPELPB-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate

tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate (PubChem CID 170489830) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate
PubChem CID170489830
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nametert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate
SMILESCc1ccc(C=CCCNC(=O)OC(C)(C)C)s1
InChIInChI=1S/C14H21NO2S/c1-11-8-9-12(18-11)7-5-6-10-15-13(16)17-14(2,3)4/h5,7-9H,6,10H2,1-4H3,(H,15,16)
InChIKeyQRQOMCIWEPELPB-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[5-(hydrazinecarbonyl)thiophen-2-yl]but-3-enyl]carbamate
CID 170490426
tert-butyl N-[4-(2,6-dihydroxyphenyl)but-3-enyl]carbamate
CID 170490025
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
tert-butyl N-[4-[4-(cyanomethyl)phenyl]but-3-enyl]carbamate
CID 170490487
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
methyl (Z)-4-(5-methylthiophen-2-yl)but-3-enoate
CID 117267850
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(3,4-difluoro-2-methylphenyl)but-3-enyl]carbamate
CID 170490285
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(2-formylthiophen-3-yl)but-3-enyl]carbamate
CID 170489867
tert-butyl N-[4-(4-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170489930
tert-butyl N-[4-(5-methoxy-2-methylphenyl)but-3-enyl]carbamate
CID 170490363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate (CID 170489830) is tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate is Cc1ccc(C=CCCNC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate?
The InChIKey is QRQOMCIWEPELPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-11-8-9-12(18-11)7-5-6-10-15-13(16)17-14(2,3)4/h5,7-9H,6,10H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate?
tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate has a molecular weight of 267.39 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-methylthiophen-2-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170489830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).