ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

C20H17FN2O4S2 — CID 2411948

IUPACethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4S2/c1-3-26-19(25)16-14(15-9-4-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-5-7-13(21)8-6-12/h4-10H,3H2,1-2H3,(H2,22,23,24,28)
InChIKeyMZEOTZUKMDFVAD-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.76
Rot. Bonds5

About ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate

ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (PubChem CID 2411948) has the molecular formula C20H17FN2O4S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
PubChem CID2411948
Molecular FormulaC20H17FN2O4S2
Molecular Weight432.50 g/mol
Exact Mass432.06
IUPAC Nameethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4S2/c1-3-26-19(25)16-14(15-9-4-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-5-7-13(21)8-6-12/h4-10H,3H2,1-2H3,(H2,22,23,24,28)
InChIKeyMZEOTZUKMDFVAD-UHFFFAOYSA-N
XLogP4.76
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-amino-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 706051
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylic acid
CID 742170
Ethyl 2-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 2465521
Ethyl 2-(3-(5-ethylfuran-2-yl)propanamido)-4,5-dimethylthiophene-3-carboxylate
CID 943143
Ethyl 2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-4-(5-methyl-2-furyl)-3-thiophenecarboxylate
CID 1186215
Ethyl 2-({[(2-bromobenzoyl)amino]carbonothioyl}amino)-4-(5-methyl-2-furyl)-3-thiophenecarboxylate
CID 1251190
Ethyl 2-(dimethylcarbamoylcarbamothioylamino)-4-(5-methylfuran-2-yl)thiophene-3-carboxylate
CID 1251205
4-(5-Methyl-2-furanyl)-2-[[2-(4-morpholinyl)-1-oxoethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 1276757
Ethyl 4-(5-methylfuran-2-yl)-2-[[2-(thiophene-2-carbonyloxy)acetyl]amino]thiophene-3-carboxylate
CID 2096414
Methyl 4,5-dimethyl-2-(3-(5-methylfuran-2-yl)propanamido)thiophene-3-carboxylate
CID 2237100
Ethyl 4-(5-methylfuran-2-yl)-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxylate
CID 2411949
Ethyl 4-(5-methylfuran-2-yl)-2-[[2-(1,3,4-thiadiazol-2-ylsulfanyl)acetyl]amino]thiophene-3-carboxylate
CID 2507705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate (CID 2411948) is ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc(C)o2)csc1NC(=S)NC(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
The InChIKey is MZEOTZUKMDFVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4S2/c1-3-26-19(25)16-14(15-9-4-11(2)27-15)10-29-18(16)23-20(28)22-17(24)12-5-7-13(21)8-6-12/h4-10H,3H2,1-2H3,(H2,22,23,24,28).
What are the key properties of ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate?
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate has a molecular weight of 432.50 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-(5-methylfuran-2-yl)thiophene-3-carboxylate is sourced from PubChem (CID 2411948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).