ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate

C15H24N2O3S — CID 103424125

IUPACethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(CC)CC)sc(C(=O)CC)c1N
InChIInChI=1S/C15H24N2O3S/c1-5-9(6-2)17-14-11(15(19)20-8-4)12(16)13(21-14)10(18)7-3/h9,17H,5-8,16H2,1-4H3
InChIKeyNKDNGDNFWVOAJO-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.70
Rot. Bonds8

About ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate

ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate (PubChem CID 103424125) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
PubChem CID103424125
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Nameethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(CC)CC)sc(C(=O)CC)c1N
InChIInChI=1S/C15H24N2O3S/c1-5-9(6-2)17-14-11(15(19)20-8-4)12(16)13(21-14)10(18)7-3/h9,17H,5-8,16H2,1-4H3
InChIKeyNKDNGDNFWVOAJO-UHFFFAOYSA-N
XLogP3.70
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-(2-methylpropylamino)-5-propanoylthiophene-3-carboxylate
CID 103423873
diethyl 3-amino-5-(butan-2-ylamino)thiophene-2,4-dicarboxylate
CID 103423559
ethyl 4-amino-2-(butan-2-ylamino)-5-carbamoylthiophene-3-carboxylate
CID 103423556
ethyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-propanoylthiophene-3-carboxylate
CID 103424394
ethyl 3-amino-4-methoxy-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424037
methyl 3-amino-4-(methylcarbamoyl)-5-(pentan-3-ylamino)thiophene-2-carboxylate
CID 103424038
ethyl 4-amino-5-carbamoyl-2-(3-methylbutan-2-ylamino)thiophene-3-carboxylate
CID 103426909
ethyl 4-amino-2-(3-methylbutan-2-ylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103426878
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
ethyl 4-amino-5-(cyclopropanecarbonyl)-2-(methylamino)thiophene-3-carboxylate
CID 103424237
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
1-[3-amino-5-(butan-2-ylamino)-4-ethylsulfonylthiophen-2-yl]propan-1-one
CID 103423497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate?
The IUPAC name of ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate (CID 103424125) is ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate?
The canonical SMILES for ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate is CCOC(=O)c1c(NC(CC)CC)sc(C(=O)CC)c1N.
What is the InChIKey of ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate?
The InChIKey is NKDNGDNFWVOAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-5-9(6-2)17-14-11(15(19)20-8-4)12(16)13(21-14)10(18)7-3/h9,17H,5-8,16H2,1-4H3.
What are the key properties of ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate?
ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate has a molecular weight of 312.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-(pentan-3-ylamino)-5-propanoylthiophene-3-carboxylate is sourced from PubChem (CID 103424125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).