N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide

C12H18BrNO3S2 — CID 79682097

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCC(O)CO
InChIInChI=1S/C12H18BrNO3S2/c1-2-14(5-10-3-4-11(13)19-10)12(17)8-18-7-9(16)6-15/h3-4,9,15-16H,2,5-8H2,1H3
InChIKeyDUTQVHJIOCDYBA-UHFFFAOYSA-N
MW368.32 g/mol
LogP1.95
Rot. Bonds8

About N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide (PubChem CID 79682097) has the molecular formula C12H18BrNO3S2 and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
PubChem CID79682097
Molecular FormulaC12H18BrNO3S2
Molecular Weight368.32 g/mol
Exact Mass366.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide
SMILESCCN(Cc1ccc(Br)s1)C(=O)CSCC(O)CO
InChIInChI=1S/C12H18BrNO3S2/c1-2-14(5-10-3-4-11(13)19-10)12(17)8-18-7-9(16)6-15/h3-4,9,15-16H,2,5-8H2,1H3
InChIKeyDUTQVHJIOCDYBA-UHFFFAOYSA-N
XLogP1.95
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66220672
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-(3-hydroxypropylsulfanyl)acetamide
CID 66114964
2-(2-amino-2-methylpropyl)sulfanyl-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66222934
2-(3-aminopropylsulfanyl)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylacetamide
CID 66218074
3-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66137813
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,2-diethyl-4-oxobutanoic acid
CID 60952941
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-3-methoxypropanamide
CID 81082576
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide (CID 79682097) is N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide is CCN(Cc1ccc(Br)s1)C(=O)CSCC(O)CO.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
The InChIKey is DUTQVHJIOCDYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S2/c1-2-14(5-10-3-4-11(13)19-10)12(17)8-18-7-9(16)6-15/h3-4,9,15-16H,2,5-8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide has a molecular weight of 368.32 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(2,3-dihydroxypropylsulfanyl)-N-ethylacetamide is sourced from PubChem (CID 79682097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).