ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate

C15H21N3O2S — CID 107416210

IUPACethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCC2CCC(C)C2)c(C#N)c1N
InChIInChI=1S/C15H21N3O2S/c1-3-20-15(19)13-12(17)11(7-16)14(21-13)18-8-10-5-4-9(2)6-10/h9-10,18H,3-6,8,17H2,1-2H3
InChIKeyQKVKJWDMIOEGLO-UHFFFAOYSA-N
MW307.42 g/mol
LogP3.23
Rot. Bonds5

About ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate

ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate (PubChem CID 107416210) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
PubChem CID107416210
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Nameethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NCC2CCC(C)C2)c(C#N)c1N
InChIInChI=1S/C15H21N3O2S/c1-3-20-15(19)13-12(17)11(7-16)14(21-13)18-8-10-5-4-9(2)6-10/h9-10,18H,3-6,8,17H2,1-2H3
InChIKeyQKVKJWDMIOEGLO-UHFFFAOYSA-N
XLogP3.23
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxamide
CID 107416225
ethyl 3-amino-4-cyano-5-(methylamino)thiophene-2-carboxylate
CID 103424239
ethyl 3-amino-4-cyano-5-(2-methylprop-2-enylamino)thiophene-2-carboxylate
CID 103507365
ethyl 3-amino-4-carbamoyl-5-(cyclopropylmethylamino)thiophene-2-carboxylate
CID 103424622
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
ethyl 3-amino-5-(cyclopropylmethylamino)-4-methoxythiophene-2-carboxylate
CID 103424571
1-[3-amino-4-methoxy-5-[(3-methylcyclopentyl)methylamino]thiophen-2-yl]-2-methylpropan-1-one
CID 107416246
ethyl 4-amino-5-carbamoyl-2-(cyclopropylmethylamino)thiophene-3-carboxylate
CID 103424634
ethyl 3-amino-5-tert-butyl-4-cyanothiophene-2-carboxylate
CID 100766853
3-amino-5-[(3-methylcyclopentyl)methylamino]-4-methylsulfonylthiophene-2-carboxamide
CID 107416234
3-amino-4-cyclopropyl-N-methyl-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxamide
CID 107416244
ethyl 3-amino-4-cyano-5-(1-methoxybutan-2-ylamino)thiophene-2-carboxylate
CID 103508205

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate?
The IUPAC name of ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate (CID 107416210) is ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate is CCOC(=O)c1sc(NCC2CCC(C)C2)c(C#N)c1N.
What is the InChIKey of ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate?
The InChIKey is QKVKJWDMIOEGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-20-15(19)13-12(17)11(7-16)14(21-13)18-8-10-5-4-9(2)6-10/h9-10,18H,3-6,8,17H2,1-2H3.
What are the key properties of ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate?
ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate has a molecular weight of 307.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4-cyano-5-[(3-methylcyclopentyl)methylamino]thiophene-2-carboxylate is sourced from PubChem (CID 107416210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).