cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

C17H17NO4S — CID 129467519

IUPACcis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(N(Cc2cccs2)C(=O)[C@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-22-12-6-4-11(5-7-12)18(10-13-3-2-8-23-13)16(19)14-9-15(14)17(20)21/h2-8,14-15H,9-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyZAGARINILUKDDZ-LSDHHAIUSA-N
MW331.39 g/mol
LogP3.01
Rot. Bonds6

About cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 129467519) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID129467519
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Namecis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(N(Cc2cccs2)C(=O)[C@H]2C[C@H]2C(=O)O)cc1
InChIInChI=1S/C17H17NO4S/c1-22-12-6-4-11(5-7-12)18(10-13-3-2-8-23-13)16(19)14-9-15(14)17(20)21/h2-8,14-15H,9-10H2,1H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyZAGARINILUKDDZ-LSDHHAIUSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-methoxyphenyl)-3-piperidin-4-yl-N-(thiophen-2-ylmethyl)butanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 129467519) is cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is COc1ccc(N(Cc2cccs2)C(=O)[C@H]2C[C@H]2C(=O)O)cc1.
What is the InChIKey of cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZAGARINILUKDDZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-22-12-6-4-11(5-7-12)18(10-13-3-2-8-23-13)16(19)14-9-15(14)17(20)21/h2-8,14-15H,9-10H2,1H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 331.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[(4-methoxyphenyl)-(thiophen-2-ylmethyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 129467519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).