4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide

C11H14BrNO2S2 — CID 100701966

IUPAC4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide
SMILESCO[C@@]1(CNC(=O)c2cc(Br)cs2)CCSC1
InChIInChI=1S/C11H14BrNO2S2/c1-15-11(2-3-16-7-11)6-13-10(14)9-4-8(12)5-17-9/h4-5H,2-3,6-7H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyZHOLBXILVQGSFD-LLVKDONJSA-N
MW336.28 g/mol
LogP2.76
Rot. Bonds4

About 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide

4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide (PubChem CID 100701966) has the molecular formula C11H14BrNO2S2 and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide
PubChem CID100701966
Molecular FormulaC11H14BrNO2S2
Molecular Weight336.28 g/mol
Exact Mass334.96
IUPAC Name4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide
SMILESCO[C@@]1(CNC(=O)c2cc(Br)cs2)CCSC1
InChIInChI=1S/C11H14BrNO2S2/c1-15-11(2-3-16-7-11)6-13-10(14)9-4-8(12)5-17-9/h4-5H,2-3,6-7H2,1H3,(H,13,14)/t11-/m1/s1
InChIKeyZHOLBXILVQGSFD-LLVKDONJSA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-(oxolan-2-yl)ethyl]thiophene-2-carboxamide
CID 6464670
5-Bromo-N-((tetrahydrofuran-2-yl)methyl)thiophene-2-carboxamide
CID 17191115
4,5-dibromo-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 17404815
3-bromo-N-(2-hydroxy-2-methylpropyl)thiophene-2-carboxamide
CID 65111770
4-bromo-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 1245463
4-bromo-N-(prop-2-en-1-yl)thiophene-2-carboxamide
CID 2225431
4-bromo-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 2225534
4-Bromo-N-[2-(thiophen-3-YL)ethyl]thiophene-2-carboxamide
CID 71806700
(4-Bromothiophen-2-yl)(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)methanone
CID 71806923
4-bromo-N-(2-methoxyethyl)-N-(thiophen-3-ylmethyl)thiophene-2-carboxamide
CID 73167960
4-bromo-N-(2-hydroxy-3-methoxy-2-methylpropyl)thiophene-2-carboxamide
CID 86264325
4-bromo-N-[2-hydroxy-2-(thiophen-2-yl)propyl]thiophene-2-carboxamide
CID 86264388

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide (CID 100701966) is 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide is CO[C@@]1(CNC(=O)c2cc(Br)cs2)CCSC1.
What is the InChIKey of 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide?
The InChIKey is ZHOLBXILVQGSFD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H14BrNO2S2/c1-15-11(2-3-16-7-11)6-13-10(14)9-4-8(12)5-17-9/h4-5H,2-3,6-7H2,1H3,(H,13,14)/t11-/m1/s1.
What are the key properties of 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide?
4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide has a molecular weight of 336.28 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(3R)-3-methoxythiolan-3-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 100701966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).