3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid

C21H20N2O4S3 — CID 133203569

IUPAC3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCOC(=O)c1cc2cc(NC(=S)NC(CC(=O)O)c3ccc(SC)cc3)ccc2s1
InChIInChI=1S/C21H20N2O4S3/c1-27-20(26)18-10-13-9-14(5-8-17(13)30-18)22-21(28)23-16(11-19(24)25)12-3-6-15(29-2)7-4-12/h3-10,16H,11H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyOMAADAXDVSJCMM-UHFFFAOYSA-N
MW460.60 g/mol
LogP4.91
Rot. Bonds7

About 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid

3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid (PubChem CID 133203569) has the molecular formula C21H20N2O4S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
PubChem CID133203569
Molecular FormulaC21H20N2O4S3
Molecular Weight460.60 g/mol
Exact Mass460.06
IUPAC Name3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid
SMILESCOC(=O)c1cc2cc(NC(=S)NC(CC(=O)O)c3ccc(SC)cc3)ccc2s1
InChIInChI=1S/C21H20N2O4S3/c1-27-20(26)18-10-13-9-14(5-8-17(13)30-18)22-21(28)23-16(11-19(24)25)12-3-6-15(29-2)7-4-12/h3-10,16H,11H2,1-2H3,(H,24,25)(H2,22,23,28)
InChIKeyOMAADAXDVSJCMM-UHFFFAOYSA-N
XLogP4.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
3-(4-methylsulfanylphenyl)-3-(phenylcarbamothioylamino)propanoic acid
CID 133203574
methyl 5-[[(2R)-4-phenylbutan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100568233
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
3-(4-methylsulfanylphenyl)-3-(pyrimidin-2-ylcarbamothioylamino)propanoic acid
CID 133203213
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
CID 90141265
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methylsulfanylphenyl)propanoic acid
CID 2756812
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
methyl 5-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567871
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
3-(4-fluorophenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 133203234

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid (CID 133203569) is 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid is COC(=O)c1cc2cc(NC(=S)NC(CC(=O)O)c3ccc(SC)cc3)ccc2s1.
What is the InChIKey of 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid?
The InChIKey is OMAADAXDVSJCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S3/c1-27-20(26)18-10-13-9-14(5-8-17(13)30-18)22-21(28)23-16(11-19(24)25)12-3-6-15(29-2)7-4-12/h3-10,16H,11H2,1-2H3,(H,24,25)(H2,22,23,28).
What are the key properties of 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid?
3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid has a molecular weight of 460.60 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonyl-1-benzothiophen-5-yl)carbamothioylamino]-3-(4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 133203569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).