cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid

C18H19NO4S — CID 125118624

IUPACcis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(CNC(=O)[C@H]3CC[C@H]3C(=O)O)s2)cc1
InChIInChI=1S/C18H19NO4S/c1-23-12-4-2-11(3-5-12)16-9-6-13(24-16)10-19-17(20)14-7-8-15(14)18(21)22/h2-6,9,14-15H,7-8,10H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyKMKBNNWMLWRWBQ-LSDHHAIUSA-N
MW345.42 g/mol
LogP3.15
Rot. Bonds6

About cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid

cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 125118624) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid
PubChem CID125118624
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namecis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(CNC(=O)[C@H]3CC[C@H]3C(=O)O)s2)cc1
InChIInChI=1S/C18H19NO4S/c1-23-12-4-2-11(3-5-12)16-9-6-13(24-16)10-19-17(20)14-7-8-15(14)18(21)22/h2-6,9,14-15H,7-8,10H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1
InChIKeyKMKBNNWMLWRWBQ-LSDHHAIUSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]cyclopentane-1-carboxamide
CID 119815744
2-(cyclopropylmethylamino)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]acetamide
CID 119815758
(2S,5R)-5-(aminomethyl)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120796035
N-(cyclopropylmethyl)-3-[5-(4-methoxyphenyl)thiophen-2-yl]propanamide
CID 59152235
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide
CID 119815756
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119815755
3-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004907
N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-thiomorpholin-3-ylacetamide;hydrochloride
CID 119940336
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441
2-ethyl-5-(4-methoxyphenyl)thiophene
CID 21064460
N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119815741
1-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111967188

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid (CID 125118624) is cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid is COc1ccc(-c2ccc(CNC(=O)[C@H]3CC[C@H]3C(=O)O)s2)cc1.
What is the InChIKey of cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is KMKBNNWMLWRWBQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-12-4-2-11(3-5-12)16-9-6-13(24-16)10-19-17(20)14-7-8-15(14)18(21)22/h2-6,9,14-15H,7-8,10H2,1H3,(H,19,20)(H,21,22)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid?
cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[5-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 125118624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).