(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H28N2O3S — CID 1185673

IUPAC(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1C(C)C
InChIInChI=1S/C22H28N2O3S/c1-12(2)16-8-6-15(10-14(16)4)27-11-19(25)24-22-20(21(23)26)17-7-5-13(3)9-18(17)28-22/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H2,23,26)(H,24,25)/t13-/m0/s1
InChIKeyOZQWASRIZZJGMA-ZDUSSCGKSA-N
MW400.54 g/mol
LogP4.42
Rot. Bonds6

About (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1185673) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1185673
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1C(C)C
InChIInChI=1S/C22H28N2O3S/c1-12(2)16-8-6-15(10-14(16)4)27-11-19(25)24-22-20(21(23)26)17-7-5-13(3)9-18(17)28-22/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H2,23,26)(H,24,25)/t13-/m0/s1
InChIKeyOZQWASRIZZJGMA-ZDUSSCGKSA-N
XLogP4.42
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773
6-methyl-2-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19237202
2-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3293676
(6R)-2-[[2-(4-fluorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2444685
(6S)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800025
(6R)-2-[[2-(3-acetylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40800024
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2790019
methyl (6S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2066634
ethyl (6S)-6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991088
2-[[2-(2-methoxy-4-methylphenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17447180
[2-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylbenzoate
CID 40613498
methyl 6-methyl-2-[[2-(3-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5066015

Frequently Asked Questions

What is the IUPAC name of (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1185673) is (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CC[C@H](C)C3)ccc1C(C)C.
What is the InChIKey of (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OZQWASRIZZJGMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-12(2)16-8-6-15(10-14(16)4)27-11-19(25)24-22-20(21(23)26)17-7-5-13(3)9-18(17)28-22/h6,8,10,12-13H,5,7,9,11H2,1-4H3,(H2,23,26)(H,24,25)/t13-/m0/s1.
What are the key properties of (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-methyl-2-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1185673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).