methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid

C13H17NO2S — CID 123569104

IUPACmethyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid
SMILESCN(C(=O)O)C(C)(C)CCC#Cc1cccs1
InChIInChI=1S/C13H17NO2S/c1-13(2,14(3)12(15)16)9-5-4-7-11-8-6-10-17-11/h6,8,10H,5,9H2,1-3H3,(H,15,16)
InChIKeyDXXQHUSLCSHQAR-UHFFFAOYSA-N
MW251.35 g/mol
LogP3.27
Rot. Bonds3

About methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid

methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid (PubChem CID 123569104) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid.

Molecular Properties

Compound Namemethyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid
PubChem CID123569104
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Namemethyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid
SMILESCN(C(=O)O)C(C)(C)CCC#Cc1cccs1
InChIInChI=1S/C13H17NO2S/c1-13(2,14(3)12(15)16)9-5-4-7-11-8-6-10-17-11/h6,8,10H,5,9H2,1-3H3,(H,15,16)
InChIKeyDXXQHUSLCSHQAR-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Tert-butyl(5-(thiophen-2-yl)pent-4-ynyl)amino)-2-oxoacetic acid
CID 58124793
2-[Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)amino]-2-oxoacetic acid
CID 58124853
2-(Tert-butyl(4-(thiophen-2-yl)but-3-ynyl)amino)-2-oxoacetic acid
CID 58124911
Tert-butyl methyl-(2-methyl-6-(thiophen-2-yl)hex-5-yn-2-yl)carbamate
CID 58124916
Tert-butyl(2-thiophen-2-ylethyl)carbamic acid
CID 66881471
Tert-butyl(thiophen-2-ylmethyl)carbamic acid
CID 70162117
prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate
CID 118312489
tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
CID 123381581
Methyl-[1-[(2-thiophen-2-yl-1,3-dithian-2-yl)methyl]cyclopropyl]carbamic acid
CID 138687810
Methyl(2-thiophen-2-ylethyl)carbamic acid
CID 115171206
Methyl-[2-(3-methylthiophen-2-yl)ethyl]carbamic acid
CID 115171355

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid?
The IUPAC name of methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid (CID 123569104) is methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid.
What is the SMILES notation for methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid?
The canonical SMILES for methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid is CN(C(=O)O)C(C)(C)CCC#Cc1cccs1.
What is the InChIKey of methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid?
The InChIKey is DXXQHUSLCSHQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-13(2,14(3)12(15)16)9-5-4-7-11-8-6-10-17-11/h6,8,10H,5,9H2,1-3H3,(H,15,16).
What are the key properties of methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid?
methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid has a molecular weight of 251.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid is sourced from PubChem (CID 123569104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).