[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

C18H18N2O6S — CID 18090855

IUPAC[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2sccc2C#N)c(OC)c1OC
InChIInChI=1S/C18H18N2O6S/c1-10(16(21)20-17-11(9-19)7-8-27-17)26-18(22)12-5-6-13(23-2)15(25-4)14(12)24-3/h5-8,10H,1-4H3,(H,20,21)
InChIKeyPBDVNGUULOMAPJ-UHFFFAOYSA-N
MW390.42 g/mol
LogP2.83
Rot. Bonds7

About [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate

[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (PubChem CID 18090855) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
PubChem CID18090855
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC Name[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2sccc2C#N)c(OC)c1OC
InChIInChI=1S/C18H18N2O6S/c1-10(16(21)20-17-11(9-19)7-8-27-17)26-18(22)12-5-6-13(23-2)15(25-4)14(12)24-3/h5-8,10H,1-4H3,(H,20,21)
InChIKeyPBDVNGUULOMAPJ-UHFFFAOYSA-N
XLogP2.83
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310117
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550104
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(2-cyanophenyl)benzoate
CID 9309854
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9062488
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(carbamoylamino)benzoate
CID 45353803
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 8611125
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958449
N-(3-cyanothiophen-2-yl)-2,6-dimethoxybenzamide
CID 7192360
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8998561
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 43056303

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate (CID 18090855) is [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2sccc2C#N)c(OC)c1OC.
What is the InChIKey of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
The InChIKey is PBDVNGUULOMAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-10(16(21)20-17-11(9-19)7-8-27-17)26-18(22)12-5-6-13(23-2)15(25-4)14(12)24-3/h5-8,10H,1-4H3,(H,20,21).
What are the key properties of [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate?
[1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate has a molecular weight of 390.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 18090855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).