2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

C21H25N3O3S2 — CID 40783995

IUPAC2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-3-11-27-16-9-7-15(8-10-16)22-19(25)13-18-20(26)23(4-2)21(28)24(18)14-17-6-5-12-29-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyLRGVFCRZKXPVPQ-SFHVURJKSA-N
MW431.58 g/mol
LogP3.88
Rot. Bonds9

About 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide

2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (PubChem CID 40783995) has the molecular formula C21H25N3O3S2 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
PubChem CID40783995
Molecular FormulaC21H25N3O3S2
Molecular Weight431.58 g/mol
Exact Mass431.13
IUPAC Name2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
SMILESCCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1
InChIInChI=1S/C21H25N3O3S2/c1-3-11-27-16-9-7-15(8-10-16)22-19(25)13-18-20(26)23(4-2)21(28)24(18)14-17-6-5-12-29-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyLRGVFCRZKXPVPQ-SFHVURJKSA-N
XLogP3.88
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 41284675
2-[(4R)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 40737511
2-[1-benzyl-3-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 3822543
N-[(5R)-3-ethyl-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 26801968
methyl 4-[[2-[(4S)-1-[(4-fluorophenyl)methyl]-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28748799
ethyl 4-[[2-[(4R)-1-methyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 1265206
2-[1-benzyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4112351
ethyl 4-[[2-(3-benzyl-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetyl]amino]benzoate
CID 4164457
N-[5-[2-(4-ethoxyanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]hexanamide
CID 5146307
2-[5-oxo-3-propan-2-yl-2-sulfanylidene-1-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-phenylacetamide
CID 4920034
N-ethyl-2-[(4S)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylidene-1-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetamide
CID 26526321
2-[(4R)-5-oxo-1-phenyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 7613748

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The IUPAC name of 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide (CID 40783995) is 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The canonical SMILES for 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2Cc2cccs2)cc1.
What is the InChIKey of 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
The InChIKey is LRGVFCRZKXPVPQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O3S2/c1-3-11-27-16-9-7-15(8-10-16)22-19(25)13-18-20(26)23(4-2)21(28)24(18)14-17-6-5-12-29-17/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide?
2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide has a molecular weight of 431.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-1-ethyl-5-oxo-2-sulfanylidene-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide is sourced from PubChem (CID 40783995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).