N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide

C15H21N3O5S2 — CID 89238221

IUPACN-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(CNC(C)=O)s2)C1
InChIInChI=1S/C15H21N3O5S2/c1-3-14(21)17-11-6-12(9-19)18(8-11)25(22,23)15-5-4-13(24-15)7-16-10(2)20/h3-5,11-12,19H,1,6-9H2,2H3,(H,16,20)(H,17,21)
InChIKeyCMXRQNLZWRDINY-UHFFFAOYSA-N
MW387.48 g/mol
LogP-0.19
Rot. Bonds7

About N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide

N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 89238221) has the molecular formula C15H21N3O5S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID89238221
Molecular FormulaC15H21N3O5S2
Molecular Weight387.48 g/mol
Exact Mass387.09
IUPAC NameN-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(CNC(C)=O)s2)C1
InChIInChI=1S/C15H21N3O5S2/c1-3-14(21)17-11-6-12(9-19)18(8-11)25(22,23)15-5-4-13(24-15)7-16-10(2)20/h3-5,11-12,19H,1,6-9H2,2H3,(H,16,20)(H,17,21)
InChIKeyCMXRQNLZWRDINY-UHFFFAOYSA-N
XLogP-0.19
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide (CID 89238221) is N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CC(CO)N(S(=O)(=O)c2ccc(CNC(C)=O)s2)C1.
What is the InChIKey of N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CMXRQNLZWRDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5S2/c1-3-14(21)17-11-6-12(9-19)18(8-11)25(22,23)15-5-4-13(24-15)7-16-10(2)20/h3-5,11-12,19H,1,6-9H2,2H3,(H,16,20)(H,17,21).
What are the key properties of N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide?
N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 387.48 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(acetamidomethyl)thiophen-2-yl]sulfonyl-5-(hydroxymethyl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89238221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).