N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide

C10H12BrNO3S2 — CID 47250589

IUPACN-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H12BrNO3S2/c11-8-3-9(16-5-8)4-12-10(13)7-1-2-17(14,15)6-7/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKeyYDKPUZZFEQFSNT-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.56
Rot. Bonds3

About N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide

N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 47250589) has the molecular formula C10H12BrNO3S2 and a molecular weight of 338.25 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID47250589
Molecular FormulaC10H12BrNO3S2
Molecular Weight338.25 g/mol
Exact Mass336.94
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NCc1cc(Br)cs1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H12BrNO3S2/c11-8-3-9(16-5-8)4-12-10(13)7-1-2-17(14,15)6-7/h3,5,7H,1-2,4,6H2,(H,12,13)
InChIKeyYDKPUZZFEQFSNT-UHFFFAOYSA-N
XLogP1.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47250169
(3S)-N-[(5-methylthiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 94200158
1-[(4-bromothiophen-2-yl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111140477
3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119731570
N-[[4-(hydroxymethyl)phenyl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 107231377
(2S)-N-[(4-bromothiophen-2-yl)methyl]oxolane-2-carboxamide
CID 103872325
2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978822
cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 114092399
N-[2-(5-bromothiophen-2-yl)ethyl]-1,1-dioxothiolane-3-carboxamide
CID 18157738
N-[[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-1,1-dioxothiolane-3-carboxamide
CID 64905801
2-amino-N-[(4-bromothiophen-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731564

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide (CID 47250589) is N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide is O=C(NCc1cc(Br)cs1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is YDKPUZZFEQFSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3S2/c11-8-3-9(16-5-8)4-12-10(13)7-1-2-17(14,15)6-7/h3,5,7H,1-2,4,6H2,(H,12,13).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide?
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 338.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 47250589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).