propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H25NO4S — CID 4604948

IUPACpropan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C21H25NO4S/c1-13(2)26-21(24)19-15-9-5-7-11-17(15)27-20(19)22-18(23)12-25-16-10-6-4-8-14(16)3/h4,6,8,10,13H,5,7,9,11-12H2,1-3H3,(H,22,23)
InChIKeyCBTZGAWWGXPLAD-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.52
Rot. Bonds6

About propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4604948) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4604948
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Namepropan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2
InChIInChI=1S/C21H25NO4S/c1-13(2)26-21(24)19-15-9-5-7-11-17(15)27-20(19)22-18(23)12-25-16-10-6-4-8-14(16)3/h4,6,8,10,13H,5,7,9,11-12H2,1-3H3,(H,22,23)
InChIKeyCBTZGAWWGXPLAD-UHFFFAOYSA-N
XLogP4.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

Ethyl 4,5,6,7-tetrahydro-2-((2-phenylacetyl)amino)benzo(b)thiophene-3-carboxylate
CID 40409
2-[(2,6-Dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
Benzo(b)thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-((1-oxo-3-phenyl-2-propenyl)amino)-,ethyl ester
CID 1098719
2-(4-Methoxybenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2306193
Ethyl 4-(4-methoxyphenyl)-2-{[(phenylsulfanyl)acetyl]amino}thiophene-3-carboxylate
CID 1008698
2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
2-[(3-Methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 705171
[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenoxy)propanoate
CID 4786402
Isopropyl 2-(2-furoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 673536
ethyl 5-[(diethylamino)carbonyl]-4-methyl-2-[(9H-xanthen-9-ylcarbonyl)amino]-3-thiophenecarboxylate
CID 1010754
4-(4-Methoxy-phenyl)-2-[2-(4-methyl-2-oxo-2H-chromen-7-yloxy)-acetylamino]-thiophene-3-carboxylic acid ethyl ester
CID 1194284
methyl 2-{[(4-propylphenoxy)acetyl]amino}-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1743511

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4604948) is propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is Cc1ccccc1OCC(=O)Nc1sc2c(c1C(=O)OC(C)C)CCCC2.
What is the InChIKey of propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CBTZGAWWGXPLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-13(2)26-21(24)19-15-9-5-7-11-17(15)27-20(19)22-18(23)12-25-16-10-6-4-8-14(16)3/h4,6,8,10,13H,5,7,9,11-12H2,1-3H3,(H,22,23).
What are the key properties of propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 387.50 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(2-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4604948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).