propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

C27H30N2O6S — CID 19448783

IUPACpropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
SMILESC=CCc1ccccc1OCc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OCCC)o1
InChIInChI=1S/C27H30N2O6S/c1-6-10-18-11-8-9-12-20(18)34-16-19-13-14-21(35-19)24(30)28-25-22(27(32)33-15-7-2)17(3)23(36-25)26(31)29(4)5/h6,8-9,11-14H,1,7,10,15-16H2,2-5H3,(H,28,30)
InChIKeyYZHWQVDDCRSKDD-UHFFFAOYSA-N
MW510.61 g/mol
LogP5.48
Rot. Bonds11

About propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate

propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 19448783) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
PubChem CID19448783
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Namepropyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
SMILESC=CCc1ccccc1OCc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OCCC)o1
InChIInChI=1S/C27H30N2O6S/c1-6-10-18-11-8-9-12-20(18)34-16-19-13-14-21(35-19)24(30)28-25-22(27(32)33-15-7-2)17(3)23(36-25)26(31)29(4)5/h6,8-9,11-14H,1,7,10,15-16H2,2-5H3,(H,28,30)
InChIKeyYZHWQVDDCRSKDD-UHFFFAOYSA-N
XLogP5.48
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.61
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

propyl 5-carbamoyl-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19448780
propyl 2-[[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19457063
ethyl 5-carbamoyl-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19448786
2-O-methyl 4-O-propyl 5-[[5-[(2,5-dimethylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452674
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19452922
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,3,4,5,6-pentafluorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19461383
ethyl 5-carbamoyl-4-methyl-2-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]thiophene-3-carboxylate
CID 19412872
dimethyl 5-[[5-[(2-methoxyphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19467511
N-phenyl-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448799
2-O-ethyl 4-O-propyl 3-methyl-5-[[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19415497
2-O-ethyl 4-O-propyl 5-[[5-[(2-chloro-6-methylphenoxy)methyl]furan-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19459262
2-O-ethyl 4-O-methyl 3-methyl-5-[[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19412857

Frequently Asked Questions

What is the IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate (CID 19448783) is propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is C=CCc1ccccc1OCc1ccc(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OCCC)o1.
What is the InChIKey of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is YZHWQVDDCRSKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-6-10-18-11-8-9-12-20(18)34-16-19-13-14-21(35-19)24(30)28-25-22(27(32)33-15-7-2)17(3)23(36-25)26(31)29(4)5/h6,8-9,11-14H,1,7,10,15-16H2,2-5H3,(H,28,30).
What are the key properties of propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate?
propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 510.61 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-(dimethylcarbamoyl)-4-methyl-2-[[5-[(2-prop-2-enylphenoxy)methyl]furan-2-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 19448783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).