3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate

C22H27N3O4S2 — CID 4923335

IUPAC3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate
SMILESCc1sc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C22H27N3O4S2/c1-14-15(2)31-21(19(14)20(23)28)25-22(30)24-17(26)11-6-12-18(27)29-13-7-10-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,23,28)(H2,24,25,26,30)
InChIKeyHGZXROKZBBLGRJ-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.62
Rot. Bonds10

About 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate

3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate (PubChem CID 4923335) has the molecular formula C22H27N3O4S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate
PubChem CID4923335
Molecular FormulaC22H27N3O4S2
Molecular Weight461.61 g/mol
Exact Mass461.14
IUPAC Name3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate
SMILESCc1sc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C22H27N3O4S2/c1-14-15(2)31-21(19(14)20(23)28)25-22(30)24-17(26)11-6-12-18(27)29-13-7-10-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,23,28)(H2,24,25,26,30)
InChIKeyHGZXROKZBBLGRJ-UHFFFAOYSA-N
XLogP3.62
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
3-phenylpropyl 5-[(4-anilinophenyl)carbamothioylamino]-5-oxopentanoate
CID 4923209
ethyl 2-[[4-oxo-4-(3-phenylpropoxy)butanoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4934705
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
3-phenylpropyl 5-(naphthalen-1-ylcarbamothioylamino)-5-oxopentanoate
CID 4923161
3-phenylpropyl 5-oxo-5-[(2-propan-2-ylphenyl)carbamothioylamino]pentanoate
CID 17094047
3-phenylpropyl 5-[[3-(cyclopropanecarbonylamino)-2-methylphenyl]carbamothioylamino]-5-oxopentanoate
CID 46761592
3-phenylpropyl 4-[(3-chloro-2-methylphenyl)carbamothioylamino]-4-oxobutanoate
CID 4934701
3-phenylpropyl 5-[(3-fluorophenyl)carbamothioylamino]-5-oxopentanoate
CID 54788687
3-phenylpropyl 5-[[4-methyl-3-(propanoylamino)phenyl]carbamothioylamino]-5-oxopentanoate
CID 46761463
3-phenylpropyl 5-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioylamino]-5-oxopentanoate
CID 4923542
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate?
The IUPAC name of 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate (CID 4923335) is 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate.
What is the SMILES notation for 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate?
The canonical SMILES for 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate is Cc1sc(NC(=S)NC(=O)CCCC(=O)OCCCc2ccccc2)c(C(N)=O)c1C.
What is the InChIKey of 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate?
The InChIKey is HGZXROKZBBLGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S2/c1-14-15(2)31-21(19(14)20(23)28)25-22(30)24-17(26)11-6-12-18(27)29-13-7-10-16-8-4-3-5-9-16/h3-5,8-9H,6-7,10-13H2,1-2H3,(H2,23,28)(H2,24,25,26,30).
What are the key properties of 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate?
3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate has a molecular weight of 461.61 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate is sourced from PubChem (CID 4923335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).