methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate

C14H19N3O3S — CID 62013277

IUPACmethyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCC(=O)Nc1sccc1C#N
InChIInChI=1S/C14H19N3O3S/c1-17(7-3-4-13(19)20-2)8-5-12(18)16-14-11(10-15)6-9-21-14/h6,9H,3-5,7-8H2,1-2H3,(H,16,18)
InChIKeyGWNGLBRPGORVSA-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.83
Rot. Bonds8

About methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate

methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate (PubChem CID 62013277) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
PubChem CID62013277
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Namemethyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)CCC(=O)Nc1sccc1C#N
InChIInChI=1S/C14H19N3O3S/c1-17(7-3-4-13(19)20-2)8-5-12(18)16-14-11(10-15)6-9-21-14/h6,9H,3-5,7-8H2,1-2H3,(H,16,18)
InChIKeyGWNGLBRPGORVSA-UHFFFAOYSA-N
XLogP1.83
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate with MolForge

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Related Compounds

N-(3-cyanothiophen-2-yl)-3-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 8761244
ethyl 3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoate
CID 62011639
N-(3-cyanothiophen-2-yl)-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 18094910
3-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987126
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-methylamino]acetic acid
CID 43442383
3-[azetidin-3-yl(propyl)amino]-N-(3-cyanothiophen-2-yl)propanamide
CID 66215515
N-(3-cyanothiophen-2-yl)-2-[(2-hydroxy-3-methoxypropyl)-methylamino]acetamide
CID 62015152
2-[butan-2-yl-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]amino]acetic acid
CID 60834541
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
N-(3-cyanothiophen-2-yl)-2-[[2-(diethylamino)-2-oxoethyl]-methylamino]acetamide
CID 8692603
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
N-(3-cyanothiophen-2-yl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 8907694

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate (CID 62013277) is methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate is COC(=O)CCCN(C)CCC(=O)Nc1sccc1C#N.
What is the InChIKey of methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate?
The InChIKey is GWNGLBRPGORVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-17(7-3-4-13(19)20-2)8-5-12(18)16-14-11(10-15)6-9-21-14/h6,9H,3-5,7-8H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate?
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate has a molecular weight of 309.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate is sourced from PubChem (CID 62013277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).