(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H27N3O4S — CID 978462

IUPAC(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O4S/c1-12(2)10-17(27-23(30)14-6-4-5-7-15(14)24(27)31)21(29)26-22-19(20(25)28)16-9-8-13(3)11-18(16)32-22/h4-7,12-13,17H,8-11H2,1-3H3,(H2,25,28)(H,26,29)/t13-,17+/m0/s1
InChIKeyFSRRSZJGSVPYFZ-SUMWQHHRSA-N
MW453.56 g/mol
LogP3.62
Rot. Bonds6

About (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 978462) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID978462
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H27N3O4S/c1-12(2)10-17(27-23(30)14-6-4-5-7-15(14)24(27)31)21(29)26-22-19(20(25)28)16-9-8-13(3)11-18(16)32-22/h4-7,12-13,17H,8-11H2,1-3H3,(H2,25,28)(H,26,29)/t13-,17+/m0/s1
InChIKeyFSRRSZJGSVPYFZ-SUMWQHHRSA-N
XLogP3.62
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(6S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 978464
methyl 2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789200
methyl (6S)-2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183637
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
(2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 1192432
[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-[(2S)-1-[2-[[(6R)-3-methoxycarbonyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethoxy]-4-methyl-1-oxopentan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99657442
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 3834780
2-[[2-(2-chlorophenyl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17431116
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513
2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22200145

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 978462) is (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)C[C@H](C(=O)Nc1sc2c(c1C(N)=O)CC[C@H](C)C2)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FSRRSZJGSVPYFZ-SUMWQHHRSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-12(2)10-17(27-23(30)14-6-4-5-7-15(14)24(27)31)21(29)26-22-19(20(25)28)16-9-8-13(3)11-18(16)32-22/h4-7,12-13,17H,8-11H2,1-3H3,(H2,25,28)(H,26,29)/t13-,17+/m0/s1.
What are the key properties of (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 453.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 978462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).