3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate

C23H22ClN3O4S2 — CID 4934930

IUPAC3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H22ClN3O4S2/c24-20-16-10-4-5-11-17(16)33-21(20)22(30)26-27-23(32)25-18(28)12-13-19(29)31-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,26,30)(H2,25,27,28,32)
InChIKeyYHLROCHUJYQNGA-UHFFFAOYSA-N
MW504.03 g/mol
LogP4.15
Rot. Bonds8

About 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate

3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate (PubChem CID 4934930) has the molecular formula C23H22ClN3O4S2 and a molecular weight of 504.03 g/mol. Its IUPAC name is 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate.

Molecular Properties

Compound Name3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate
PubChem CID4934930
Molecular FormulaC23H22ClN3O4S2
Molecular Weight504.03 g/mol
Exact Mass503.07
IUPAC Name3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C23H22ClN3O4S2/c24-20-16-10-4-5-11-17(16)33-21(20)22(30)26-27-23(32)25-18(28)12-13-19(29)31-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,26,30)(H2,25,27,28,32)
InChIKeyYHLROCHUJYQNGA-UHFFFAOYSA-N
XLogP4.15
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-phenylpropyl 4-oxo-4-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioylamino]butanoate
CID 4934972
3-phenylpropyl 4-[[(4-nitrobenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4934944
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
3-phenylpropyl 4-[[(3,4-dimethoxybenzoyl)amino]carbamothioylamino]-4-oxobutanoate
CID 4935034
5-bromo-N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17046802
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
N-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 4509036
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 4-oxo-4-[[4-(propanoylamino)phenyl]carbamothioylamino]butanoate
CID 17205212
3-phenylpropyl 5-oxo-5-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioylamino]pentanoate
CID 4923632
3-phenylpropyl 4-[[3-(butanoylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17187712

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate?
The IUPAC name of 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate (CID 4934930) is 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate.
What is the SMILES notation for 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate?
The canonical SMILES for 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate is O=C(CCC(=O)OCCCc1ccccc1)NC(=S)NNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate?
The InChIKey is YHLROCHUJYQNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O4S2/c24-20-16-10-4-5-11-17(16)33-21(20)22(30)26-27-23(32)25-18(28)12-13-19(29)31-14-6-9-15-7-2-1-3-8-15/h1-5,7-8,10-11H,6,9,12-14H2,(H,26,30)(H2,25,27,28,32).
What are the key properties of 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate?
3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate has a molecular weight of 504.03 g/mol, XLogP of 4.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]carbamothioylamino]-4-oxobutanoate is sourced from PubChem (CID 4934930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).