cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

C13H16BrNO3S — CID 114092399

IUPACcis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H16BrNO3S/c14-8-5-9(19-7-8)6-15-12(16)10-3-1-2-4-11(10)13(17)18/h5,7,10-11H,1-4,6H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyNPDUBIPPGWBWHY-MNOVXSKESA-N
MW346.25 g/mol
LogP3.02
Rot. Bonds4

About cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 114092399) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID114092399
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Namecis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cc(Br)cs1
InChIInChI=1S/C13H16BrNO3S/c14-8-5-9(19-7-8)6-15-12(16)10-3-1-2-4-11(10)13(17)18/h5,7,10-11H,1-4,6H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1
InChIKeyNPDUBIPPGWBWHY-MNOVXSKESA-N
XLogP3.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978822
2-amino-N-[(4-bromothiophen-2-yl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119731564
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
(2S)-N-[(4-bromothiophen-2-yl)methyl]oxolane-2-carboxamide
CID 103872325
2-[(4-bromothiophen-2-yl)methylamino]cyclobutane-1-carboxylic acid
CID 103254834
N-[(4-bromothiophen-2-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 47250169
2-[(5-bromothiophen-3-yl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120975664
3-amino-N-[(4-bromothiophen-2-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119731570
N-[(4-bromothiophen-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 47250589
(2S)-1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 125149797
2-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 61016926
1-[(4-bromothiophen-2-yl)methylcarbamoyl]-4-methylpiperidine-2-carboxylic acid
CID 114425618

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 114092399) is cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)NCc1cc(Br)cs1.
What is the InChIKey of cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NPDUBIPPGWBWHY-MNOVXSKESA-N. The full InChI is InChI=1S/C13H16BrNO3S/c14-8-5-9(19-7-8)6-15-12(16)10-3-1-2-4-11(10)13(17)18/h5,7,10-11H,1-4,6H2,(H,15,16)(H,17,18)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 346.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(4-bromothiophen-2-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114092399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).