N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide

C18H22N2O3S — CID 70794901

IUPACN-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2N)CCC(O)C3)c1
InChIInChI=1S/C18H22N2O3S/c1-23-13-4-2-3-11(9-13)5-8-16(22)20-18-17(19)14-7-6-12(21)10-15(14)24-18/h2-4,9,12,21H,5-8,10,19H2,1H3,(H,20,22)
InChIKeyVTRVZFSWVYMRPQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.76
Rot. Bonds5

About N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide

N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide (PubChem CID 70794901) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
PubChem CID70794901
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(CCC(=O)Nc2sc3c(c2N)CCC(O)C3)c1
InChIInChI=1S/C18H22N2O3S/c1-23-13-4-2-3-11(9-13)5-8-16(22)20-18-17(19)14-7-6-12(21)10-15(14)24-18/h2-4,9,12,21H,5-8,10,19H2,1H3,(H,20,22)
InChIKeyVTRVZFSWVYMRPQ-UHFFFAOYSA-N
XLogP2.76
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]methyl N-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamate
CID 66942687
[3-amino-2-[3-(3-hydroxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-cyclopropylcarbamate
CID 71125572
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-[(1-methylimidazol-2-yl)methyl]carbamate
CID 58152207
[3-cyano-2-[3-(3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophen-6-yl] N-(2-imidazol-1-ylethyl)carbamate
CID 66942393
N-(2-cyclopropyl-2-hydroxyethyl)-3-(3-methoxyphenyl)propanamide
CID 63294459
N-[4-(1,3-dioxolan-2-yl)phenyl]-3-(3-methoxyphenyl)propanamide
CID 110732832
5-[[6-ethyl-3-[(3-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377333
2-[3-(4-methoxyphenyl)propanoylamino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4196155
N-[3-[3-(3-methoxyphenyl)propanoylamino]phenyl]thiophene-2-carboxamide
CID 29335398
3-(3-methoxyphenyl)-N-(3-propan-2-ylphenyl)propanamide
CID 36568159
3-(3-methoxyphenyl)-N-piperidin-4-ylpropanamide
CID 119389634
3-(3-methoxyphenyl)-N-[5-[4-[5-[3-(3-methoxyphenyl)propanoylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 90165530

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
The IUPAC name of N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide (CID 70794901) is N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide.
What is the SMILES notation for N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
The canonical SMILES for N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide is COc1cccc(CCC(=O)Nc2sc3c(c2N)CCC(O)C3)c1.
What is the InChIKey of N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
The InChIKey is VTRVZFSWVYMRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-23-13-4-2-3-11(9-13)5-8-16(22)20-18-17(19)14-7-6-12(21)10-15(14)24-18/h2-4,9,12,21H,5-8,10,19H2,1H3,(H,20,22).
What are the key properties of N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide?
N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide has a molecular weight of 346.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-6-hydroxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 70794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).