ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate

C25H21FN2O4S — CID 4077063

IUPACethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=c2oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C25H21FN2O4S/c1-4-31-25(30)21-14(2)15(3)33-24(21)28-23-19(13-16-7-5-6-8-20(16)32-23)22(29)27-18-11-9-17(26)10-12-18/h5-13H,4H2,1-3H3,(H,27,29)
InChIKeyGGQRDOSLUNDVCP-UHFFFAOYSA-N
MW464.52 g/mol
LogP5.91
Rot. Bonds5

About ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 4077063) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID4077063
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Nameethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N=c2oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc(C)c1C
InChIInChI=1S/C25H21FN2O4S/c1-4-31-25(30)21-14(2)15(3)33-24(21)28-23-19(13-16-7-5-6-8-20(16)32-23)22(29)27-18-11-9-17(26)10-12-18/h5-13H,4H2,1-3H3,(H,27,29)
InChIKeyGGQRDOSLUNDVCP-UHFFFAOYSA-N
XLogP5.91
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

(2Z)-2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)imino]-N-(4-fluorophenyl)chromene-3-carboxamide
CID 126476223
2-(3,5-difluorophenyl)imino-N-phenylchromene-3-carboxamide
CID 51367987
ethyl 4-[[3-(acetylcarbamoyl)chromen-2-ylidene]amino]benzoate
CID 35207170
diethyl 3-methyl-5-[(2-oxochromene-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 599310
2-(3-fluoro-4-methoxyphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368055
ethyl 4-[[3-[(2,4-dimethylphenyl)carbamoyl]chromen-2-ylidene]amino]benzoate
CID 51367933
2-(4-carbamoylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368024
2-(2,3-dimethylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 986292
N-(4-chlorophenyl)-2-(3,4-dimethylphenyl)iminochromene-3-carboxamide
CID 51367283
N-(4-chlorophenyl)-2-(2-methylphenyl)iminochromene-3-carboxamide
CID 51370435
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
2-(3-chloro-4-methylphenyl)imino-N-(4-methoxyphenyl)chromene-3-carboxamide
CID 51368049

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate (CID 4077063) is ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(N=c2oc3ccccc3cc2C(=O)Nc2ccc(F)cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is GGQRDOSLUNDVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4S/c1-4-31-25(30)21-14(2)15(3)33-24(21)28-23-19(13-16-7-5-6-8-20(16)32-23)22(29)27-18-11-9-17(26)10-12-18/h5-13H,4H2,1-3H3,(H,27,29).
What are the key properties of ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 464.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[(4-fluorophenyl)carbamoyl]chromen-2-ylidene]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 4077063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).