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

C19H21ClN2O3S — CID 3921983

IUPAC2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(OC(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-10-9-12(7-8-14(10)20)25-11(2)18(24)22-19-16(17(21)23)13-5-3-4-6-15(13)26-19/h7-9,11H,3-6H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyRCENQAPHURIXIP-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.09
Rot. Bonds5

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

2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3921983) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3921983
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(OC(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1Cl
InChIInChI=1S/C19H21ClN2O3S/c1-10-9-12(7-8-14(10)20)25-11(2)18(24)22-19-16(17(21)23)13-5-3-4-6-15(13)26-19/h7-9,11H,3-6H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyRCENQAPHURIXIP-UHFFFAOYSA-N
XLogP4.09
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-Methoxybenzamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 961926
2-{[2-(3-chlorophenoxy)propanoyl]amino}-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3396289
Methyl 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 4640583
Ethyl 2-{[2-(4-chloro-3-methylphenoxy)propanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15991120
2-({3-[(4-Chlorophenoxy)methyl]benzoyl}amino)-5-isopropyl-3-thiophenecarboxamide
CID 997178
Methyl 2-{[(4-isopropylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1051175
2-{[(4-chlorophenoxy)acetyl]amino}-N-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 1821611
Ethyl 6-methyl-2-({[3-(trifluoromethyl)phenoxy]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3554000
2-{[2-(4-chlorophenoxy)propanoyl]amino}-N-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3850246
Methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-5,5,7,7-tetramethyl-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 4230544
Propan-2-yl 2-{[(2-methylphenoxy)acetyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4604948
Methyl 2-{2-[3-(trifluoromethyl)phenoxy]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5000872

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3921983) is 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(OC(C)C(=O)Nc2sc3c(c2C(N)=O)CCCC3)ccc1Cl.
What is the InChIKey of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RCENQAPHURIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-10-9-12(7-8-14(10)20)25-11(2)18(24)22-19-16(17(21)23)13-5-3-4-6-15(13)26-19/h7-9,11H,3-6H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 392.91 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).