4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate

C21H23N2O5S- — CID 6961133

IUPAC4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-12-7-8-13-16(11-12)29-21(23-17(24)9-10-18(25)26)19(13)20(27)22-14-5-3-4-6-15(14)28-2/h3-6,12H,7-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t12-/m1/s1
InChIKeyTZOKKEUOLVUPAR-GFCCVEGCSA-M
MW415.49 g/mol
LogP2.60
Rot. Bonds7

About 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate

4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate (PubChem CID 6961133) has the molecular formula C21H23N2O5S- and a molecular weight of 415.49 g/mol. Its IUPAC name is 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
PubChem CID6961133
Molecular FormulaC21H23N2O5S-
Molecular Weight415.49 g/mol
Exact Mass415.13
IUPAC Name4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
SMILESCOc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CC[C@@H](C)C2
InChIInChI=1S/C21H24N2O5S/c1-12-7-8-13-16(11-12)29-21(23-17(24)9-10-18(25)26)19(13)20(27)22-14-5-3-4-6-15(14)28-2/h3-6,12H,7-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t12-/m1/s1
InChIKeyTZOKKEUOLVUPAR-GFCCVEGCSA-M
XLogP2.60
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[(6S)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 27526985
(6S)-2-(2,2-dimethylpropanoylamino)-N-(2-methoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1047333
4-[[(6S)-6-methyl-3-[(4-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate
CID 7297066
N-(2-methoxyphenyl)-6-methyl-2-[(2,3,4-trimethoxyphenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4611910
N-(2-methoxyphenyl)-6-methyl-2-(pyridin-3-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3153351
2-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3831825
ethyl (6S)-2-[[2-(2-methoxyanilino)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7636636
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
4-[(3-ethoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoate
CID 78425646
2-benzamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2919598
(6R)-2-acetamido-N-(2,5-dimethoxyphenyl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1234953
(6S)-2-[(2-methoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474919

Frequently Asked Questions

What is the IUPAC name of 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate (CID 6961133) is 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate is COc1ccccc1NC(=O)c1c(NC(=O)CCC(=O)[O-])sc2c1CC[C@@H](C)C2.
What is the InChIKey of 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
The InChIKey is TZOKKEUOLVUPAR-GFCCVEGCSA-M. The full InChI is InChI=1S/C21H24N2O5S/c1-12-7-8-13-16(11-12)29-21(23-17(24)9-10-18(25)26)19(13)20(27)22-14-5-3-4-6-15(14)28-2/h3-6,12H,7-11H2,1-2H3,(H,22,27)(H,23,24)(H,25,26)/p-1/t12-/m1/s1.
What are the key properties of 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate?
4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate has a molecular weight of 415.49 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6R)-3-[(2-methoxyphenyl)carbamoyl]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 6961133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).