ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate

C19H22FN3O4S — CID 4844262

IUPACethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNCCc2ccc(F)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C19H22FN3O4S/c1-3-27-19(26)15-11(2)16(17(21)25)28-18(15)23-14(24)10-22-9-8-12-4-6-13(20)7-5-12/h4-7,22H,3,8-10H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyICWWSUSDZRPWQS-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.24
Rot. Bonds9

About ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate

ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate (PubChem CID 4844262) has the molecular formula C19H22FN3O4S and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
PubChem CID4844262
Molecular FormulaC19H22FN3O4S
Molecular Weight407.47 g/mol
Exact Mass407.13
IUPAC Nameethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CNCCc2ccc(F)cc2)sc(C(N)=O)c1C
InChIInChI=1S/C19H22FN3O4S/c1-3-27-19(26)15-11(2)16(17(21)25)28-18(15)23-14(24)10-22-9-8-12-4-6-13(20)7-5-12/h4-7,22H,3,8-10H2,1-2H3,(H2,21,25)(H,23,24)
InChIKeyICWWSUSDZRPWQS-UHFFFAOYSA-N
XLogP2.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-carbamoyl-2-[[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17378557
ethyl 5-carbamoyl-2-[[2-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-4-methylthiophene-3-carboxylate
CID 5142902
ethyl 4-(ethoxycarbonylcarbamoyl)-5-[[2-(4-fluorophenyl)acetyl]amino]-3-methylthiophene-2-carboxylate
CID 41099914
ethyl 5-carbamoyl-2-[[2-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 27527116
ethyl 2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-methyl-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 2112646
ethyl 5-carbamoyl-2-[[2-(4-chlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1000827
ethyl 5-carbamoyl-2-(dodecanoylamino)-4-methylthiophene-3-carboxylate
CID 4060047
ethyl 5-carbamoyl-2-[[2-[2-(3-fluorophenyl)propanoyloxy]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 166217152
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 2-[[2-[benzyl(ethyl)amino]acetyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 8533486
ethyl 5-acetyl-2-[[2-(4-fluoro-2-methylanilino)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17423456
ethyl 5-carbamoyl-2-[[2-(2-methoxybenzoyl)oxyacetyl]amino]-4-methylthiophene-3-carboxylate
CID 2118287

Frequently Asked Questions

What is the IUPAC name of ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate (CID 4844262) is ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CNCCc2ccc(F)cc2)sc(C(N)=O)c1C.
What is the InChIKey of ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate?
The InChIKey is ICWWSUSDZRPWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4S/c1-3-27-19(26)15-11(2)16(17(21)25)28-18(15)23-14(24)10-22-9-8-12-4-6-13(20)7-5-12/h4-7,22H,3,8-10H2,1-2H3,(H2,21,25)(H,23,24).
What are the key properties of ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate?
ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate has a molecular weight of 407.47 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-carbamoyl-2-[[2-[2-(4-fluorophenyl)ethylamino]acetyl]amino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 4844262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).