methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

C14H16N2O3S2 — CID 107776338

IUPACmethyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C14H16N2O3S2/c1-19-12(18)6-14(3-4-14)9-20-8-11(17)16-13-10(7-15)2-5-21-13/h2,5H,3-4,6,8-9H2,1H3,(H,16,17)
InChIKeyWBDKRKJKTDUGBH-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.63
Rot. Bonds7

About methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776338) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776338
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Namemethyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSCC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C14H16N2O3S2/c1-19-12(18)6-14(3-4-14)9-20-8-11(17)16-13-10(7-15)2-5-21-13/h2,5H,3-4,6,8-9H2,1H3,(H,16,17)
InChIKeyWBDKRKJKTDUGBH-UHFFFAOYSA-N
XLogP2.63
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate with MolForge

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Related Compounds

methyl 2-[1-[[3-(4-hydroxybut-1-ynyl)thiophen-2-yl]methylsulfanylmethyl]cyclopropyl]acetate
CID 107778085
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277
2-[(3-bromophenyl)methylsulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 8897928
methyl 2-[1-[(2-cyano-6-methylphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 114000326
N-(3-cyanothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605028
N-(3-cyanothiophen-2-yl)-3,3-dimethylbutanamide
CID 17374418
methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate
CID 65493645
methyl 1-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742622
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]acetic acid
CID 43466026
2-(2-aminophenyl)sulfanyl-N-(3-cyanothiophen-2-yl)acetamide
CID 43249184
methyl 2-[1-[[2-(3-fluorophenyl)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate
CID 107777661
methyl 4-[(3-cyanothiophen-2-yl)carbamoyl]benzoate
CID 2137661

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate (CID 107776338) is methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSCC(=O)Nc2sccc2C#N)CC1.
What is the InChIKey of methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is WBDKRKJKTDUGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-19-12(18)6-14(3-4-14)9-20-8-11(17)16-13-10(7-15)2-5-21-13/h2,5H,3-4,6,8-9H2,1H3,(H,16,17).
What are the key properties of methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 324.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).