ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate

C22H21N3O5S — CID 135604118

IUPACethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2c(O)ccc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C22H21N3O5S/c1-4-30-21(28)18-12(2)19(13(3)26)31-20(18)24-22(29)25-23-11-16-15-8-6-5-7-14(15)9-10-17(16)27/h5-11,27H,4H2,1-3H3,(H2,24,25,29)
InChIKeyBWJKIPGXYJNVAG-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.45
Rot. Bonds6

About ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate

ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 135604118) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
PubChem CID135604118
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Nameethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)NN=Cc2c(O)ccc3ccccc23)sc(C(C)=O)c1C
InChIInChI=1S/C22H21N3O5S/c1-4-30-21(28)18-12(2)19(13(3)26)31-20(18)24-22(29)25-23-11-16-15-8-6-5-7-14(15)9-10-17(16)27/h5-11,27H,4H2,1-3H3,(H2,24,25,29)
InChIKeyBWJKIPGXYJNVAG-UHFFFAOYSA-N
XLogP4.45
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-acetyl-2-[[(2-chlorophenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 1184671
ethyl 5-acetyl-2-[[(Z)-(2-ethoxyphenyl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 5449819
ethyl 5-acetyl-2-[[[4-(dimethylamino)phenyl]methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate
CID 19165384
ethyl 5-acetyl-4-methyl-2-[(pyridin-3-ylmethylideneamino)carbamoylamino]thiophene-3-carboxylate
CID 19165385
ethyl 5-acetyl-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]thiophene-3-carboxylate
CID 4863579
1,3-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]urea
CID 135533440
ethyl 5-acetyl-4-methyl-2-[(4-methylphenyl)carbamoylamino]thiophene-3-carboxylate
CID 19165568
methyl N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]carbamate
CID 135588910
ethyl 5-acetyl-2-[[4-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-4-oxobutanoyl]amino]-4-methylthiophene-3-carboxylate
CID 3496164
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
ethyl 5-acetyl-4-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 1185690
ethyl 5-acetyl-4-methyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1376783

Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate (CID 135604118) is ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)NN=Cc2c(O)ccc3ccccc23)sc(C(C)=O)c1C.
What is the InChIKey of ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is BWJKIPGXYJNVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-4-30-21(28)18-12(2)19(13(3)26)31-20(18)24-22(29)25-23-11-16-15-8-6-5-7-14(15)9-10-17(16)27/h5-11,27H,4H2,1-3H3,(H2,24,25,29).
What are the key properties of ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 439.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-2-[[(2-hydroxynaphthalen-1-yl)methylideneamino]carbamoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 135604118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).