N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide

C11H14BrNO3S2 — CID 18157738

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrNO3S2/c12-10-2-1-9(17-10)3-5-13-11(14)8-4-6-18(15,16)7-8/h1-2,8H,3-7H2,(H,13,14)
InChIKeySIQQZXFPCMWKEB-UHFFFAOYSA-N
MW352.28 g/mol
LogP1.60
Rot. Bonds4

About N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide

N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 18157738) has the molecular formula C11H14BrNO3S2 and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID18157738
Molecular FormulaC11H14BrNO3S2
Molecular Weight352.28 g/mol
Exact Mass350.96
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCCc1ccc(Br)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrNO3S2/c12-10-2-1-9(17-10)3-5-13-11(14)8-4-6-18(15,16)7-8/h1-2,8H,3-7H2,(H,13,14)
InChIKeySIQQZXFPCMWKEB-UHFFFAOYSA-N
XLogP1.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-4-hydroxycyclohexane-1-carboxamide
CID 115150875
4-(aminomethyl)-N-[2-(5-bromothiophen-2-yl)ethyl]cyclohexane-1-carboxamide
CID 103808336
3-amino-N-[2-(5-bromothiophen-2-yl)ethyl]cyclopentane-1-carboxamide
CID 113266074
1-acetyl-N-[2-(5-bromothiophen-2-yl)ethyl]piperidine-4-carboxamide
CID 18154851
N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119699604
(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 94200158
N-[2-(2-methylphenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18156664
N-[(5-bromothiophen-2-yl)methyl]-2-(1,1-dioxothiolan-3-yl)acetamide
CID 60741009
N-(3-bromopropyl)-1,1-dioxothiolane-3-carboxamide
CID 64907068
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
N-[2-(3-fluorophenyl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157335
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide (CID 18157738) is N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCCc1ccc(Br)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is SIQQZXFPCMWKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3S2/c12-10-2-1-9(17-10)3-5-13-11(14)8-4-6-18(15,16)7-8/h1-2,8H,3-7H2,(H,13,14).
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide?
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 352.28 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 18157738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).