[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate

C26H26N2O4S — CID 22408563

IUPAC[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCNC(=O)N(OC(=O)C(C)c1ccc2cc(OC)ccc2c1)C(C)c1cc2ccccc2s1
InChIInChI=1S/C26H26N2O4S/c1-16(18-9-10-20-14-22(31-4)12-11-19(20)13-18)25(29)32-28(26(30)27-3)17(2)24-15-21-7-5-6-8-23(21)33-24/h5-17H,1-4H3,(H,27,30)
InChIKeyMRRBDYRVMUKFGD-UHFFFAOYSA-N
MW462.57 g/mol
LogP6.03
Rot. Bonds5

About [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate

[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 22408563) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID22408563
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCNC(=O)N(OC(=O)C(C)c1ccc2cc(OC)ccc2c1)C(C)c1cc2ccccc2s1
InChIInChI=1S/C26H26N2O4S/c1-16(18-9-10-20-14-22(31-4)12-11-19(20)13-18)25(29)32-28(26(30)27-3)17(2)24-15-21-7-5-6-8-23(21)33-24/h5-17H,1-4H3,(H,27,30)
InChIKeyMRRBDYRVMUKFGD-UHFFFAOYSA-N
XLogP6.03
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(6-methoxynaphthalen-2-yl)acetate
CID 15295596
[carbamoyl-[1-(4-phenylmethoxyphenyl)ethyl]amino] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 54446740
[1-(1-benzothiophen-2-yl)ethyl-carbamoylamino] 2-(2-ethyl-2,3-dihydro-1-benzofuran-5-yl)propanoate
CID 22408547
phenyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 129098564
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952307
(2S)-N-(2-aminophenyl)-2-(6-methoxynaphthalen-2-yl)-N-methylpropanamide
CID 143377610
chloro (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 90693422
naphthalen-1-yl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 97104194
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735

Frequently Asked Questions

What is the IUPAC name of [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate (CID 22408563) is [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate is CNC(=O)N(OC(=O)C(C)c1ccc2cc(OC)ccc2c1)C(C)c1cc2ccccc2s1.
What is the InChIKey of [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is MRRBDYRVMUKFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-16(18-9-10-20-14-22(31-4)12-11-19(20)13-18)25(29)32-28(26(30)27-3)17(2)24-15-21-7-5-6-8-23(21)33-24/h5-17H,1-4H3,(H,27,30).
What are the key properties of [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate?
[1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 462.57 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-benzothiophen-2-yl)ethyl-(methylcarbamoyl)amino] 2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 22408563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).