2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid

C19H21NO5S — CID 120690684

IUPAC2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCOc1cccc(NC(=O)c2ccccc2SC(C)C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-13(19(22)23)26-17-9-4-3-8-16(17)18(21)20-14-6-5-7-15(12-14)25-11-10-24-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRGYJCSXFJSHCPE-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.53
Rot. Bonds9

About 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 120690684) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID120690684
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCOc1cccc(NC(=O)c2ccccc2SC(C)C(=O)O)c1
InChIInChI=1S/C19H21NO5S/c1-13(19(22)23)26-17-9-4-3-8-16(17)18(21)20-14-6-5-7-15(12-14)25-11-10-24-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyRGYJCSXFJSHCPE-UHFFFAOYSA-N
XLogP3.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyethoxy)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17169883
2-chloro-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 17169773
methyl 2-[2-[[3-(2-imidazol-1-ylethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 167881794
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
2-[2-[(3-chloro-4-propan-2-yloxyphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119181392
2-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096796
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-fluoro-4-methoxy-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 87026628
2-chloro-N-[3-(2-methoxyethoxy)phenyl]pyridine-3-carboxamide
CID 61041501
N-[3-(3-methoxypropoxy)phenyl]benzamide
CID 86997539
3-(2-methoxyethoxy)-N-phenylaniline
CID 156904975

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid (CID 120690684) is 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid is COCCOc1cccc(NC(=O)c2ccccc2SC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is RGYJCSXFJSHCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-13(19(22)23)26-17-9-4-3-8-16(17)18(21)20-14-6-5-7-15(12-14)25-11-10-24-2/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120690684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).