N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide

C12H18BrNO2S2 — CID 66114964

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCCCO
InChIInChI=1S/C12H18BrNO2S2/c1-2-14(8-10-4-5-11(13)18-10)12(16)9-17-7-3-6-15/h4-5,15H,2-3,6-9H2,1H3
InChIKeyXMTTTZXXMOENOL-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.97
Rot. Bonds8

About N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide

N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide (PubChem CID 66114964) has the molecular formula C12H18BrNO2S2 and a molecular weight of 352.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
PubChem CID66114964
Molecular FormulaC12H18BrNO2S2
Molecular Weight352.32 g/mol
Exact Mass351.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCCCO
InChIInChI=1S/C12H18BrNO2S2/c1-2-14(8-10-4-5-11(13)18-10)12(16)9-17-7-3-6-15/h4-5,15H,2-3,6-9H2,1H3
InChIKeyXMTTTZXXMOENOL-UHFFFAOYSA-N
XLogP2.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide (CID 66114964) is N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide is CCN(Cc1ccc(Br)s1)C(=O)CSCCCO.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide?
The InChIKey is XMTTTZXXMOENOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S2/c1-2-14(8-10-4-5-11(13)18-10)12(16)9-17-7-3-6-15/h4-5,15H,2-3,6-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide?
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide has a molecular weight of 352.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide is sourced from PubChem (CID 66114964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).