2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H20Cl2N2O3S — CID 2932590

IUPAC2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)C(C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1
InChIInChI=1S/C19H20Cl2N2O3S/c1-9-3-5-12-15(7-9)27-19(16(12)17(22)24)23-18(25)10(2)26-14-6-4-11(20)8-13(14)21/h4,6,8-10H,3,5,7H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyNSMZZIOFYWVAKZ-UHFFFAOYSA-N
MW427.35 g/mol
LogP4.68
Rot. Bonds5

About 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2932590) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2932590
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Name2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)C(C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1
InChIInChI=1S/C19H20Cl2N2O3S/c1-9-3-5-12-15(7-9)27-19(16(12)17(22)24)23-18(25)10(2)26-14-6-4-11(20)8-13(14)21/h4,6,8-10H,3,5,7H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyNSMZZIOFYWVAKZ-UHFFFAOYSA-N
XLogP4.68
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(6S)-2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1011291
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250
6-tert-butyl-2-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3477019
(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790019
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3744339
ethyl 2-[2-(2,5-dichlorobenzoyl)oxypropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3428239
(6S)-6-tert-butyl-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2283929
(6S)-2-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 27528179
propan-2-yl 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3280833
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-chloro-1-benzofuran-2-carboxamide
CID 19240965

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2932590) is 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)C(C)Oc3ccc(Cl)cc3Cl)c2C(N)=O)C1.
What is the InChIKey of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NSMZZIOFYWVAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-9-3-5-12-15(7-9)27-19(16(12)17(22)24)23-18(25)10(2)26-14-6-4-11(20)8-13(14)21/h4,6,8-10H,3,5,7H2,1-2H3,(H2,22,24)(H,23,25).
What are the key properties of 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-dichlorophenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2932590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).