3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide

C20H22ClN3O3S — CID 55727099

IUPAC3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccs1
InChIInChI=1S/C20H22ClN3O3S/c1-13(25)22-17(18-5-4-10-28-18)12-19(26)23-16-7-6-14(21)11-15(16)20(27)24-8-2-3-9-24/h4-7,10-11,17H,2-3,8-9,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyIQQURZMOXJYGRX-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.84
Rot. Bonds6

About 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide

3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide (PubChem CID 55727099) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide
PubChem CID55727099
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide
SMILESCC(=O)NC(CC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccs1
InChIInChI=1S/C20H22ClN3O3S/c1-13(25)22-17(18-5-4-10-28-18)12-19(26)23-16-7-6-14(21)11-15(16)20(27)24-8-2-3-9-24/h4-7,10-11,17H,2-3,8-9,12H2,1H3,(H,22,25)(H,23,26)
InChIKeyIQQURZMOXJYGRX-UHFFFAOYSA-N
XLogP3.84
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide (CID 55727099) is 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide is CC(=O)NC(CC(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC1)c1cccs1.
What is the InChIKey of 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide?
The InChIKey is IQQURZMOXJYGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13(25)22-17(18-5-4-10-28-18)12-19(26)23-16-7-6-14(21)11-15(16)20(27)24-8-2-3-9-24/h4-7,10-11,17H,2-3,8-9,12H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide?
3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide has a molecular weight of 419.93 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 55727099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).