prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate

C15H17NO2S — CID 118312489

IUPACprop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate
SMILESC=C(C)OC(=O)N(C)C(=C)CCC#Cc1cccs1
InChIInChI=1S/C15H17NO2S/c1-12(2)18-15(17)16(4)13(3)8-5-6-9-14-10-7-11-19-14/h7,10-11H,1,3,5,8H2,2,4H3
InChIKeyVJKSOMCWWUQFFV-UHFFFAOYSA-N
MW275.37 g/mol
LogP4.00
Rot. Bonds4

About prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate

prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate (PubChem CID 118312489) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate
PubChem CID118312489
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Nameprop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate
SMILESC=C(C)OC(=O)N(C)C(=C)CCC#Cc1cccs1
InChIInChI=1S/C15H17NO2S/c1-12(2)18-15(17)16(4)13(3)8-5-6-9-14-10-7-11-19-14/h7,10-11H,1,3,5,8H2,2,4H3
InChIKeyVJKSOMCWWUQFFV-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 6-thiophen-2-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 10706828
Tert-butyl 7-thiophen-2-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11818317
1-Tert-butoxycarbonyl-4-(2-thienyl)ethynyl-1,2,3,6-tetrahydropyridine
CID 18942191
Tert-butyl methyl-(2-methyl-6-(thiophen-2-yl)hex-5-yn-2-yl)carbamate
CID 58124916
4-Hydroxy-5-methyl-3-(2-thiophen-2-ylethyl)-1,3-oxazol-2-one
CID 90817626
5-Ethyl-4-hydroxy-3-(2-thiophen-2-ylethyl)-1,3-oxazol-2-one
CID 91193570
tert-butyl N-butan-2-yl-N-(3-thiophen-2-ylprop-2-ynyl)carbamate
CID 123381581
Methyl-(2-methyl-6-thiophen-2-ylhex-5-yn-2-yl)carbamic acid
CID 123569104
tert-butyl N-(4H-cyclopenta[b]thiophen-5-yl)-N-methylcarbamate
CID 169661572
tert-butyl N-methyl-N-(2-thiophen-2-ylethyl)carbamate
CID 79032696
tert-butyl N-methyl-N-(1-thiophen-2-ylpropan-2-yl)carbamate
CID 79488115
propan-2-yl N-methyl-N-(2-thiophen-2-ylethyl)carbamate
CID 116656679

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate?
The IUPAC name of prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate (CID 118312489) is prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate.
What is the SMILES notation for prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate?
The canonical SMILES for prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate is C=C(C)OC(=O)N(C)C(=C)CCC#Cc1cccs1.
What is the InChIKey of prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate?
The InChIKey is VJKSOMCWWUQFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-12(2)18-15(17)16(4)13(3)8-5-6-9-14-10-7-11-19-14/h7,10-11H,1,3,5,8H2,2,4H3.
What are the key properties of prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate?
prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate has a molecular weight of 275.37 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-methyl-N-(6-thiophen-2-ylhex-1-en-5-yn-2-yl)carbamate is sourced from PubChem (CID 118312489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).