[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

C19H18N4O3S2 — CID 7133747

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nc2ccccc21
InChIInChI=1S/C19H18N4O3S2/c1-2-8-23-15-6-4-3-5-14(15)21-19(23)28-12-17(25)26-11-16(24)22-18-13(10-20)7-9-27-18/h3-7,9H,2,8,11-12H2,1H3,(H,22,24)
InChIKeySWJZQOZLWRCVBW-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.65
Rot. Bonds8

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 7133747) has the molecular formula C19H18N4O3S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
PubChem CID7133747
Molecular FormulaC19H18N4O3S2
Molecular Weight414.51 g/mol
Exact Mass414.08
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nc2ccccc21
InChIInChI=1S/C19H18N4O3S2/c1-2-8-23-15-6-4-3-5-14(15)21-19(23)28-12-17(25)26-11-16(24)22-18-13(10-20)7-9-27-18/h3-7,9H,2,8,11-12H2,1H3,(H,22,24)
InChIKeySWJZQOZLWRCVBW-UHFFFAOYSA-N
XLogP3.65
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(cyclopropylamino)-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133796
(4-cyanophenyl)methyl 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133782
[(2R)-1-amino-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133772
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetate
CID 27262839
N-(3-cyanothiophen-2-yl)-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7803359
N-(3-cyanothiophen-2-yl)-2-[(4-propyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19725771
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791120
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetate
CID 7735749
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate
CID 7133770
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806413
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 16541636

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate (CID 7133747) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is CCCn1c(SCC(=O)OCC(=O)Nc2sccc2C#N)nc2ccccc21.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is SWJZQOZLWRCVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S2/c1-2-8-23-15-6-4-3-5-14(15)21-19(23)28-12-17(25)26-11-16(24)22-18-13(10-20)7-9-27-18/h3-7,9H,2,8,11-12H2,1H3,(H,22,24).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 414.51 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(1-propylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 7133747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).