3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide

C22H20BrClN2O2S — CID 112830065

IUPAC3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESCC(=O)NC(CC(=O)NC(c1ccc(Cl)cc1)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrClN2O2S/c1-14(27)25-19(15-4-8-17(23)9-5-15)13-21(28)26-22(20-3-2-12-29-20)16-6-10-18(24)11-7-16/h2-12,19,22H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyFISUVXUQIIQVFP-UHFFFAOYSA-N
MW491.84 g/mol
LogP5.64
Rot. Bonds7

About 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide

3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide (PubChem CID 112830065) has the molecular formula C22H20BrClN2O2S and a molecular weight of 491.84 g/mol. Its IUPAC name is 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide.

Molecular Properties

Compound Name3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
PubChem CID112830065
Molecular FormulaC22H20BrClN2O2S
Molecular Weight491.84 g/mol
Exact Mass490.01
IUPAC Name3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide
SMILESCC(=O)NC(CC(=O)NC(c1ccc(Cl)cc1)c1cccs1)c1ccc(Br)cc1
InChIInChI=1S/C22H20BrClN2O2S/c1-14(27)25-19(15-4-8-17(23)9-5-15)13-21(28)26-22(20-3-2-12-29-20)16-6-10-18(24)11-7-16/h2-12,19,22H,13H2,1H3,(H,25,27)(H,26,28)
InChIKeyFISUVXUQIIQVFP-UHFFFAOYSA-N
XLogP5.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.84
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]propanamide
CID 41355345
(3S)-3-acetamido-3-(4-chlorophenyl)-N-[(1R)-1-thiophen-2-ylethyl]propanamide
CID 39964074
[2-oxo-2-[[phenyl(thiophen-2-yl)methyl]amino]ethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46608740
3-acetamido-N-benzhydryl-3-(4-bromophenyl)propanamide
CID 112816640
(3R)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 41358102
ethyl 4-[[(R)-(4-chlorophenyl)-thiophen-2-ylmethyl]amino]-4-oxobutanoate
CID 51954482
3-acetamido-N-(4-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 46697558
3-acetamido-N-(4-bromo-2-chlorophenyl)-3-thiophen-2-ylpropanamide
CID 55499971
4-amino-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]butanamide
CID 119296390
(3R)-3-acetamido-N-[(R)-5,6,7,8-tetrahydronaphthalen-2-yl(thiophen-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 51929437
(3S)-3-acetamido-N-[(1S)-1-(4-chlorophenyl)ethyl]-3-phenylpropanamide
CID 8751486
(3R)-3-acetamido-N-[(1S)-1-(4-bromophenyl)ethyl]-3-phenylpropanamide
CID 8752328

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide?
The IUPAC name of 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide (CID 112830065) is 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide.
What is the SMILES notation for 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide?
The canonical SMILES for 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide is CC(=O)NC(CC(=O)NC(c1ccc(Cl)cc1)c1cccs1)c1ccc(Br)cc1.
What is the InChIKey of 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide?
The InChIKey is FISUVXUQIIQVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClN2O2S/c1-14(27)25-19(15-4-8-17(23)9-5-15)13-21(28)26-22(20-3-2-12-29-20)16-6-10-18(24)11-7-16/h2-12,19,22H,13H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide?
3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide has a molecular weight of 491.84 g/mol, XLogP of 5.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-(4-bromophenyl)-N-[(4-chlorophenyl)-thiophen-2-ylmethyl]propanamide is sourced from PubChem (CID 112830065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).