2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19ClN2O3S — CID 7258592

IUPAC2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-10(24-12-8-6-11(19)7-9-12)17(23)21-18-15(16(20)22)13-4-2-3-5-14(13)25-18/h6-10H,2-5H2,1H3,(H2,20,22)(H,21,23)/t10-/m0/s1
InChIKeySDTFAFMKYHZAAS-JTQLQIEISA-N
MW378.88 g/mol
LogP3.79
Rot. Bonds5

About 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7258592) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7258592
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESC[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C18H19ClN2O3S/c1-10(24-12-8-6-11(19)7-9-12)17(23)21-18-15(16(20)22)13-4-2-3-5-14(13)25-18/h6-10H,2-5H2,1H3,(H2,20,22)(H,21,23)/t10-/m0/s1
InChIKeySDTFAFMKYHZAAS-JTQLQIEISA-N
XLogP3.79
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[2-(2-Methoxyphenyl)acetylamino]-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbo xamide
CID 674573
2-{[2-(3-chlorophenoxy)propanoyl]amino}-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3396289
N-(2-ethoxyphenyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3698937
N-(2-ethoxyphenyl)-2-{[(3-methylphenyl)carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4587148
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
Methyl 2-{[(4-methoxyphenoxy)acetyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789232
4H-4,7-Ethanothieno(2,3-b)pyridine-3-carboxylic acid, 5,6-dihydro-2-(((4-chlorophenoxy)acetyl)amino)-, ethyl ester
CID 978362
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-(3-(4-Methoxyphenyl)acrylamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 1083543
2-benzamido-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1659807

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7258592) is 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SDTFAFMKYHZAAS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-10(24-12-8-6-11(19)7-9-12)17(23)21-18-15(16(20)22)13-4-2-3-5-14(13)25-18/h6-10H,2-5H2,1H3,(H2,20,22)(H,21,23)/t10-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7258592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).