cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid

C12H14BrNO3S — CID 93377066

IUPACcis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-2-14(6-7-3-4-10(13)18-7)11(15)8-5-9(8)12(16)17/h3-4,8-9H,2,5-6H2,1H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyQHYVHHLSHPEWRT-BDAKNGLRSA-N
MW332.22 g/mol
LogP2.58
Rot. Bonds5

About cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93377066) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93377066
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Namecis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCN(Cc1ccc(Br)s1)C(=O)[C@@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-2-14(6-7-3-4-10(13)18-7)11(15)8-5-9(8)12(16)17/h3-4,8-9H,2,5-6H2,1H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyQHYVHHLSHPEWRT-BDAKNGLRSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837122
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
(2S)-N-[(5-bromothiophen-2-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
CID 61164827
4-[(5-bromothiophen-2-yl)methyl-ethylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497542
5-[(5-bromothiophen-2-yl)methyl-ethylamino]-5-oxopentanoic acid
CID 54874919
N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 76895076
3,5-dibromo-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbenzamide
CID 107980280
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
2-[2-[(5-bromothiophen-2-yl)methyl-ethylamino]-2-oxoethoxy]acetic acid
CID 61328257
N-[(5-bromothiophen-2-yl)methyl]-2-(cyclopropylmethylamino)-N-ethylacetamide
CID 54869357
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethylbutanamide
CID 60938199
2-amino-N-[(5-bromothiophen-2-yl)methyl]-N-ethyl-2-phenylacetamide
CID 60937692

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 93377066) is cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid is CCN(Cc1ccc(Br)s1)C(=O)[C@@H]1C[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QHYVHHLSHPEWRT-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-2-14(6-7-3-4-10(13)18-7)11(15)8-5-9(8)12(16)17/h3-4,8-9H,2,5-6H2,1H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 332.22 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(5-bromothiophen-2-yl)methyl-ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93377066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).