trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid

C18H19NO4S — CID 167801951

IUPACtrans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2csc(CNC(=O)[C@]3(C(=O)O)C[C@H]3C)c2)cc1
InChIInChI=1S/C18H19NO4S/c1-11-8-18(11,17(21)22)16(20)19-9-15-7-13(10-24-15)12-3-5-14(23-2)6-4-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,18+/m1/s1
InChIKeyBIRYCTNHIZCJSB-ZMZPIMSZSA-N
MW345.42 g/mol
LogP3.15
Rot. Bonds6

About trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid

trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid (PubChem CID 167801951) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid
PubChem CID167801951
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Nametrans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2csc(CNC(=O)[C@]3(C(=O)O)C[C@H]3C)c2)cc1
InChIInChI=1S/C18H19NO4S/c1-11-8-18(11,17(21)22)16(20)19-9-15-7-13(10-24-15)12-3-5-14(23-2)6-4-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,18+/m1/s1
InChIKeyBIRYCTNHIZCJSB-ZMZPIMSZSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]propanamide
CID 119343360
1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122004897
1-cyclopropyl-1-(2-hydroxyethyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]urea
CID 111619363
N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 71982590
(1R,2S,4R)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 129378297
N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]piperidine-2-carboxamide
CID 119343356
3-amino-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]butanamide;hydrochloride
CID 119818238
(2R)-2-(hydroxymethyl)-N-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]pyrrolidine-1-carboxamide
CID 111619348
2-methyl-1-[(5-methylfuran-3-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 167786642
1-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylcarbamoyl)-2-methylcyclopropane-1-carboxylic acid
CID 167811816
4-methoxy-N-[(4-phenylthiophen-2-yl)methyl]aniline
CID 61019202
1-(3-hydroxy-2-phenylpropyl)-3-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 109409108

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid (CID 167801951) is trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid is COc1ccc(-c2csc(CNC(=O)[C@]3(C(=O)O)C[C@H]3C)c2)cc1.
What is the InChIKey of trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid?
The InChIKey is BIRYCTNHIZCJSB-ZMZPIMSZSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11-8-18(11,17(21)22)16(20)19-9-15-7-13(10-24-15)12-3-5-14(23-2)6-4-12/h3-7,10-11H,8-9H2,1-2H3,(H,19,20)(H,21,22)/t11-,18+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-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 trans-(1S,2R)-1-[[4-(4-methoxyphenyl)thiophen-2-yl]methylcarbamoyl]-2-methylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 167801951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).