2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate

C12H14N2O4S — CID 83204803

IUPAC2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H14N2O4S/c13-12(17)18-8-6-14-11(16)10-5-4-9(19-10)3-1-2-7-15/h4-5,15H,2,6-8H2,(H2,13,17)(H,14,16)
InChIKeyYJSQHZNSLKSIGP-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.31
Rot. Bonds5

About 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate

2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate (PubChem CID 83204803) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate
PubChem CID83204803
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)c1ccc(C#CCCO)s1
InChIInChI=1S/C12H14N2O4S/c13-12(17)18-8-6-14-11(16)10-5-4-9(19-10)3-1-2-7-15/h4-5,15H,2,6-8H2,(H2,13,17)(H,14,16)
InChIKeyYJSQHZNSLKSIGP-UHFFFAOYSA-N
XLogP0.31
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylsulfamoyl)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 106342113
N-[2-(diethylamino)ethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075989
5-(4-hydroxybut-1-ynyl)-N-(2-thiophen-3-ylethyl)thiophene-2-carboxamide
CID 61475907
N-(cyclohexylmethyl)-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61075104
5-(4-hydroxybut-1-ynyl)-N-pentan-2-ylthiophene-2-carboxamide
CID 61074909
N-[2-(cyclopropylamino)-2-oxoethyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 61076001
5-(3-aminoprop-1-ynyl)-N-(2-cyclopentyloxyethyl)thiophene-2-carboxamide
CID 63834263
5-(4-hydroxybut-1-ynyl)-N-(thiolan-2-ylmethyl)thiophene-2-carboxamide
CID 80586290
N-[(3-chlorophenyl)methyl]-5-(4-hydroxybut-1-ynyl)thiophene-2-carboxamide
CID 62532102
5-(4-hydroxybut-1-ynyl)-N-[(5-methylpyrazin-2-yl)methyl]thiophene-2-carboxamide
CID 62842092
5-(4-hydroxybut-1-ynyl)-N-(1H-1,2,4-triazol-5-ylmethyl)thiophene-2-carboxamide
CID 64523761
5-(4-hydroxybut-1-ynyl)-N-(1H-imidazol-2-yl)thiophene-2-carboxamide
CID 63564139

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate?
The IUPAC name of 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate (CID 83204803) is 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate is NC(=O)OCCNC(=O)c1ccc(C#CCCO)s1.
What is the InChIKey of 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate?
The InChIKey is YJSQHZNSLKSIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S/c13-12(17)18-8-6-14-11(16)10-5-4-9(19-10)3-1-2-7-15/h4-5,15H,2,6-8H2,(H2,13,17)(H,14,16).
What are the key properties of 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate?
2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate has a molecular weight of 282.32 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-hydroxybut-1-ynyl)thiophene-2-carbonyl]amino]ethyl carbamate is sourced from PubChem (CID 83204803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).