5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid

C18H18N2O5S2 — CID 54217255

IUPAC5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(S)CN2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H18N2O5S2/c21-16(19-15-7-6-14(27-15)17(22)23)13-8-12(26)9-20(13)18(24)25-10-11-4-2-1-3-5-11/h1-7,12-13,26H,8-10H2,(H,19,21)(H,22,23)
InChIKeyQABTUONSMVUOAJ-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.09
Rot. Bonds5

About 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid

5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid (PubChem CID 54217255) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid
PubChem CID54217255
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)C2CC(S)CN2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C18H18N2O5S2/c21-16(19-15-7-6-14(27-15)17(22)23)13-8-12(26)9-20(13)18(24)25-10-11-4-2-1-3-5-11/h1-7,12-13,26H,8-10H2,(H,19,21)(H,22,23)
InChIKeyQABTUONSMVUOAJ-UHFFFAOYSA-N
XLogP3.09
TPSA95.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid (CID 54217255) is 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid is O=C(O)c1ccc(NC(=O)C2CC(S)CN2C(=O)OCc2ccccc2)s1.
What is the InChIKey of 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid?
The InChIKey is QABTUONSMVUOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c21-16(19-15-7-6-14(27-15)17(22)23)13-8-12(26)9-20(13)18(24)25-10-11-4-2-1-3-5-11/h1-7,12-13,26H,8-10H2,(H,19,21)(H,22,23).
What are the key properties of 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid?
5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylmethoxycarbonyl-4-sulfanylpyrrolidine-2-carbonyl)amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 54217255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).