ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate

C15H15NO4S2 — CID 135471561

IUPACethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=S)c1ccc(O)cc1O
InChIInChI=1S/C15H15NO4S2/c1-3-20-15(19)12-8(2)7-22-14(12)16-13(21)10-5-4-9(17)6-11(10)18/h4-7,17-18H,3H2,1-2H3,(H,16,21)
InChIKeyICQYZJAVWMMZLQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.43
Rot. Bonds4

About ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate

ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate (PubChem CID 135471561) has the molecular formula C15H15NO4S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate
PubChem CID135471561
Molecular FormulaC15H15NO4S2
Molecular Weight337.42 g/mol
Exact Mass337.04
IUPAC Nameethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(C)csc1NC(=S)c1ccc(O)cc1O
InChIInChI=1S/C15H15NO4S2/c1-3-20-15(19)12-8(2)7-22-14(12)16-13(21)10-5-4-9(17)6-11(10)18/h4-7,17-18H,3H2,1-2H3,(H,16,21)
InChIKeyICQYZJAVWMMZLQ-UHFFFAOYSA-N
XLogP3.43
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.43
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

ethyl 2-(methoxycarbonylamino)-4-methylthiophene-3-carboxylate
CID 59636673
ethyl 2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777457
ethyl 2-[(2-chlorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 2807643
ethyl 2-[(2,2-dichloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 2777458
ethyl 2-(2-ethoxyethylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 122574677
ethyl 2-[[2-(2,4-dihydroxybenzoyl)oxyacetyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 7500939
ethyl 2-(cyclobutylcarbamoylamino)-4-methylthiophene-3-carboxylate
CID 134366408
ethyl 4-methyl-2-(1,1,1-trifluoropropan-2-ylcarbamoylamino)thiophene-3-carboxylate
CID 122574769
methyl 2-[(3-ethoxycarbonylphenyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 175896622
ethyl 2-[(2-methoxycyclopropyl)carbamoylamino]-4-methylthiophene-3-carboxylate
CID 134366435
ethyl 2-acetamido-4-(3,4-dimethylphenyl)thiophene-3-carboxylate
CID 734061
ethyl 4-methyl-2-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]thiophene-3-carboxylate
CID 137451606

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate (CID 135471561) is ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(C)csc1NC(=S)c1ccc(O)cc1O.
What is the InChIKey of ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ICQYZJAVWMMZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4S2/c1-3-20-15(19)12-8(2)7-22-14(12)16-13(21)10-5-4-9(17)6-11(10)18/h4-7,17-18H,3H2,1-2H3,(H,16,21).
What are the key properties of ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate?
ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate has a molecular weight of 337.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 135471561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).