ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate

C25H28N2O3S — CID 84565010

IUPACethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CCN(Cc1cccc2ccccc12)C1CC1
InChIInChI=1S/C25H28N2O3S/c1-3-30-25(29)22-15-17(2)31-24(22)26-23(28)13-14-27(20-11-12-20)16-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,15,20H,3,11-14,16H2,1-2H3,(H,26,28)
InChIKeyHHNJNPRPRAGSLK-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.38
Rot. Bonds9

About ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate

ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate (PubChem CID 84565010) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate
PubChem CID84565010
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Nameethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C)sc1NC(=O)CCN(Cc1cccc2ccccc12)C1CC1
InChIInChI=1S/C25H28N2O3S/c1-3-30-25(29)22-15-17(2)31-24(22)26-23(28)13-14-27(20-11-12-20)16-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,15,20H,3,11-14,16H2,1-2H3,(H,26,28)
InChIKeyHHNJNPRPRAGSLK-UHFFFAOYSA-N
XLogP5.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 84565012
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)propanamide
CID 84565003
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(2,5-dimethylphenyl)propanamide
CID 84568226
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 84569096
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 84569102
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 84564973
N-(2-chloro-4,6-dimethylphenyl)-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84568221
N-butyl-3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanamide
CID 84567191
5-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-2-hydroxybenzoic acid
CID 84568655
3-[cyclopropyl(naphthalen-1-ylmethyl)amino]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propanamide
CID 84565015
4-[(3-ethoxycarbonyl-5-methylthiophen-2-yl)amino]-4-oxobutanoic acid
CID 831651
ethyl 2-(butanoylamino)-5-phenylthiophene-3-carboxylate
CID 949199

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate (CID 84565010) is ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate is CCOC(=O)c1cc(C)sc1NC(=O)CCN(Cc1cccc2ccccc12)C1CC1.
What is the InChIKey of ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is HHNJNPRPRAGSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-3-30-25(29)22-15-17(2)31-24(22)26-23(28)13-14-27(20-11-12-20)16-19-9-6-8-18-7-4-5-10-21(18)19/h4-10,15,20H,3,11-14,16H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate?
ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 436.58 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[cyclopropyl(naphthalen-1-ylmethyl)amino]propanoylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 84565010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).