N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide

C18H15BrClNO4S2 — CID 35127796

IUPACN-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H15BrClNO4S2/c19-15-6-5-12(25-15)9-21(11-7-8-27(23,24)10-11)18(22)17-16(20)13-3-1-2-4-14(13)26-17/h1-6,11H,7-10H2/t11-/m1/s1
InChIKeyJZOQSWCIAOSMNV-LLVKDONJSA-N
MW488.81 g/mol
LogP4.74
Rot. Bonds4

About N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide

N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (PubChem CID 35127796) has the molecular formula C18H15BrClNO4S2 and a molecular weight of 488.81 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
PubChem CID35127796
Molecular FormulaC18H15BrClNO4S2
Molecular Weight488.81 g/mol
Exact Mass486.93
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H15BrClNO4S2/c19-15-6-5-12(25-15)9-21(11-7-8-27(23,24)10-11)18(22)17-16(20)13-3-1-2-4-14(13)26-17/h1-6,11H,7-10H2/t11-/m1/s1
InChIKeyJZOQSWCIAOSMNV-LLVKDONJSA-N
XLogP4.74
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.81
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 41067906
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 19244279
3-chloro-N-[(2-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3305561
3-chloro-N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3678478
N-[(5-bromofuran-2-yl)methyl]-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 42278413
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 18880214
N-benzyl-3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-1-benzothiophene-2-carboxamide
CID 3699943
N-[(5-bromofuran-2-yl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2,2-diphenylacetamide
CID 42278660
N-[(5-bromofuran-2-yl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 42278598
3,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40872049
3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19243979
N-[(5-bromofuran-2-yl)methyl]-N-(1,1-dioxothiolan-3-yl)-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
CID 139582763

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide (CID 35127796) is N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(Cc1ccc(Br)o1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is JZOQSWCIAOSMNV-LLVKDONJSA-N. The full InChI is InChI=1S/C18H15BrClNO4S2/c19-15-6-5-12(25-15)9-21(11-7-8-27(23,24)10-11)18(22)17-16(20)13-3-1-2-4-14(13)26-17/h1-6,11H,7-10H2/t11-/m1/s1.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide?
N-[(5-bromofuran-2-yl)methyl]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 488.81 g/mol, XLogP of 4.74, 4 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]-3-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 35127796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).