N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide

C17H18BrNO4S2 — CID 139582979

IUPACN-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESO=C(C1CC1c1cccs1)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18BrNO4S2/c18-16-4-3-12(23-16)9-19(11-5-7-25(21,22)10-11)17(20)14-8-13(14)15-2-1-6-24-15/h1-4,6,11,13-14H,5,7-10H2
InChIKeyMCTVDBBTDBBIHI-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.42
Rot. Bonds5

About N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide

N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide (PubChem CID 139582979) has the molecular formula C17H18BrNO4S2 and a molecular weight of 444.37 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide
PubChem CID139582979
Molecular FormulaC17H18BrNO4S2
Molecular Weight444.37 g/mol
Exact Mass442.99
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide
SMILESO=C(C1CC1c1cccs1)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H18BrNO4S2/c18-16-4-3-12(23-16)9-19(11-5-7-25(21,22)10-11)17(20)14-8-13(14)15-2-1-6-24-15/h1-4,6,11,13-14H,5,7-10H2
InChIKeyMCTVDBBTDBBIHI-UHFFFAOYSA-N
XLogP3.42
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 42278603
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenoxyacetamide
CID 42278605
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 35127796
cis-(1R,3S)-3-(2,2-dichloroethenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 41064820
trans-(1S,3S)-3-(2,2-dichloroethenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)cyclopropane-1-carboxamide
CID 124711524
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
CID 139582763
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenyl)acetamide
CID 42278613
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4,5-trimethoxybenzamide
CID 40986019
N-[(5-bromofuran-2-yl)methyl]-2-butoxy-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278531

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide (CID 139582979) is N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide is O=C(C1CC1c1cccs1)N(Cc1ccc(Br)o1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide?
The InChIKey is MCTVDBBTDBBIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO4S2/c18-16-4-3-12(23-16)9-19(11-5-7-25(21,22)10-11)17(20)14-8-13(14)15-2-1-6-24-15/h1-4,6,11,13-14H,5,7-10H2.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide has a molecular weight of 444.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-2-thiophen-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 139582979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).