3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid

C22H20N2O4S2 — CID 19648999

IUPAC3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C22H20N2O4S2/c1-3-28-21(27)16-12-18(14-7-5-4-6-8-14)30-19(16)24-22(29)23-17-11-15(20(25)26)10-9-13(17)2/h4-12H,3H2,1-2H3,(H,25,26)(H2,23,24,29)
InChIKeyBJPDEENKZNMHAE-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.41
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid

3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid (PubChem CID 19648999) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
PubChem CID19648999
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C(=O)O)ccc1C
InChIInChI=1S/C22H20N2O4S2/c1-3-28-21(27)16-12-18(14-7-5-4-6-8-14)30-19(16)24-22(29)23-17-11-15(20(25)26)10-9-13(17)2/h4-12H,3H2,1-2H3,(H,25,26)(H2,23,24,29)
InChIKeyBJPDEENKZNMHAE-UHFFFAOYSA-N
XLogP5.41
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 11795959
ethyl 2-[(5-methyl-1,2-oxazol-3-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19686994
ethyl 2-[1-(3,4-dimethylphenyl)ethylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19675035
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
ethyl 2-[di(butan-2-yl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 19653523
ethyl 2-[(2-methoxyacetyl)amino]-5-phenylthiophene-3-carboxylate
CID 733295
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
ethyl 2-[(3,5-dimethoxybenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1189333
ethyl 2-[(4-nitrobenzoyl)amino]-5-phenylthiophene-3-carboxylate
CID 1182627

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid (CID 19648999) is 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)Nc1cc(C(=O)O)ccc1C.
What is the InChIKey of 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid?
The InChIKey is BJPDEENKZNMHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-3-28-21(27)16-12-18(14-7-5-4-6-8-14)30-19(16)24-22(29)23-17-11-15(20(25)26)10-9-13(17)2/h4-12H,3H2,1-2H3,(H,25,26)(H2,23,24,29).
What are the key properties of 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid?
3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid has a molecular weight of 440.55 g/mol, XLogP of 5.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)carbamothioylamino]-4-methylbenzoic acid is sourced from PubChem (CID 19648999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).