(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide

C18H22N2O2S2 — CID 42011765

IUPAC(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESCSc1ccc(CN(C)C(=O)C[C@H](NC(C)=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(21)19-16(17-5-4-10-24-17)11-18(22)20(2)12-14-6-8-15(23-3)9-7-14/h4-10,16H,11-12H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyRBYNQOJHZOVMAM-INIZCTEOSA-N
MW362.52 g/mol
LogP3.70
Rot. Bonds7

About (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide

(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide (PubChem CID 42011765) has the molecular formula C18H22N2O2S2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
PubChem CID42011765
Molecular FormulaC18H22N2O2S2
Molecular Weight362.52 g/mol
Exact Mass362.11
IUPAC Name(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide
SMILESCSc1ccc(CN(C)C(=O)C[C@H](NC(C)=O)c2cccs2)cc1
InChIInChI=1S/C18H22N2O2S2/c1-13(21)19-16(17-5-4-10-24-17)11-18(22)20(2)12-14-6-8-15(23-3)9-7-14/h4-10,16H,11-12H2,1-3H3,(H,19,21)/t16-/m0/s1
InChIKeyRBYNQOJHZOVMAM-INIZCTEOSA-N
XLogP3.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]-methylamino]methyl]-N-methylbenzamide
CID 38744358
(3R)-3-acetamido-N-methyl-N-[(4-piperidin-1-ylphenyl)methyl]-3-thiophen-2-ylpropanamide
CID 41303482
(3S)-3-acetamido-N-[(3-chlorophenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 99865964
3-acetamido-N-[(3-methoxyphenyl)methyl]-N-methyl-3-thiophen-2-ylpropanamide
CID 51311545
(3R)-3-acetamido-N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-thiophen-2-ylpropanamide
CID 94017825
methyl 2-[(3-acetamido-3-thiophen-2-ylpropanoyl)-methylamino]acetate
CID 43409775
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(1S)-1-thiophen-2-ylethyl]acetamide
CID 26515915
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3-acetamido-3-thiophen-2-ylpropanoate
CID 46518980
3-acetamido-N-ethyl-3-thiophen-2-ylpropanamide
CID 47137622
3-acetamido-N-methyl-N-[2-(2-methylphenoxy)ethyl]-3-thiophen-2-ylpropanamide
CID 42931784
(3S)-3-acetamido-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 42010956
[3-(dimethylamino)-3-oxo-1-thiophen-2-ylpropyl]carbamic acid
CID 67423103

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide (CID 42011765) is (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide is CSc1ccc(CN(C)C(=O)C[C@H](NC(C)=O)c2cccs2)cc1.
What is the InChIKey of (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide?
The InChIKey is RBYNQOJHZOVMAM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O2S2/c1-13(21)19-16(17-5-4-10-24-17)11-18(22)20(2)12-14-6-8-15(23-3)9-7-14/h4-10,16H,11-12H2,1-3H3,(H,19,21)/t16-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide?
(3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide has a molecular weight of 362.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 42011765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).