methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate

C22H17NO4S — CID 3249818

IUPACmethyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccc(C)o1
InChIInChI=1S/C22H17NO4S/c1-13-10-11-18(27-13)20(24)23-21-19(22(25)26-2)17(12-28-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12H,1-2H3,(H,23,24)
InChIKeyJVCMPMBBBZQLNW-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.51
Rot. Bonds4

About methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate

methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate (PubChem CID 3249818) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate
PubChem CID3249818
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Namemethyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccc(C)o1
InChIInChI=1S/C22H17NO4S/c1-13-10-11-18(27-13)20(24)23-21-19(22(25)26-2)17(12-28-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12H,1-2H3,(H,23,24)
InChIKeyJVCMPMBBBZQLNW-UHFFFAOYSA-N
XLogP5.51
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1000679
(1S,6S)-6-[(3-methoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 29056225
4-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 4171476
methyl 4-(2-chlorophenyl)-2-[(2-ethoxynaphthalene-1-carbonyl)amino]thiophene-3-carboxylate
CID 3552609
methyl 2-(1-benzothiophene-3-carbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 3581620
methyl 4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 68756461
methyl 2-[(4-ethylbenzoyl)amino]-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19229496
methyl 2-[(2,6-dimethoxybenzoyl)amino]-4-phenylthiophene-3-carboxylate
CID 3554816
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723740
ethyl 4-(2,4-dimethylphenyl)-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220319
methyl 2-naphthalen-1-yl-1,3-thiazole-4-carboxylate
CID 113306366
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 methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate (CID 3249818) is methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate is COC(=O)c1c(-c2cccc3ccccc23)csc1NC(=O)c1ccc(C)o1.
What is the InChIKey of methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
The InChIKey is JVCMPMBBBZQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c1-13-10-11-18(27-13)20(24)23-21-19(22(25)26-2)17(12-28-21)16-9-5-7-14-6-3-4-8-15(14)16/h3-12H,1-2H3,(H,23,24).
What are the key properties of methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate?
methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-methylfuran-2-carbonyl)amino]-4-naphthalen-1-ylthiophene-3-carboxylate is sourced from PubChem (CID 3249818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).