(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C25H32N2O5S2 — CID 2010762

IUPAC(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C(C)(C)C)C3)c1
InChIInChI=1S/C25H32N2O5S2/c1-25(2,3)16-8-9-19-20(13-16)33-24(27-22(28)15-6-5-7-18(12-15)32-4)21(19)23(29)26-17-10-11-34(30,31)14-17/h5-7,12,16-17H,8-11,13-14H2,1-4H3,(H,26,29)(H,27,28)/t16-,17+/m0/s1
InChIKeyUCTVETZEWPUTAU-DLBZAZTESA-N
MW504.67 g/mol
LogP4.08
Rot. Bonds5

About (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2010762) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2010762
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C(C)(C)C)C3)c1
InChIInChI=1S/C25H32N2O5S2/c1-25(2,3)16-8-9-19-20(13-16)33-24(27-22(28)15-6-5-7-18(12-15)32-4)21(19)23(29)26-17-10-11-34(30,31)14-17/h5-7,12,16-17H,8-11,13-14H2,1-4H3,(H,26,29)(H,27,28)/t16-,17+/m0/s1
InChIKeyUCTVETZEWPUTAU-DLBZAZTESA-N
XLogP4.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6R)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2010763
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042675
6-tert-butyl-2-[(4-tert-butylbenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817666
6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817716
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817704
N-[6-tert-butyl-3-[(1,1-dioxothiolan-3-yl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-4-oxochromene-2-carboxamide
CID 19119150
6-tert-butyl-N-(1,1-dioxothiolan-3-yl)-2-[2-(4-fluorophenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817737
methyl (6R)-6-tert-butyl-2-[(3,5-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1008730
2-[(3-butoxybenzoyl)amino]-N-[(3S)-1,1-dioxothiolan-3-yl]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35042726
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41035451
6-tert-butyl-2-[(3-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776365
2-[(3,4-dimethoxybenzoyl)amino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2923468

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2010762) is (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cccc(C(=O)Nc2sc3c(c2C(=O)N[C@@H]2CCS(=O)(=O)C2)CC[C@H](C(C)(C)C)C3)c1.
What is the InChIKey of (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is UCTVETZEWPUTAU-DLBZAZTESA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-25(2,3)16-8-9-19-20(13-16)33-24(27-22(28)15-6-5-7-18(12-15)32-4)21(19)23(29)26-17-10-11-34(30,31)14-17/h5-7,12,16-17H,8-11,13-14H2,1-4H3,(H,26,29)(H,27,28)/t16-,17+/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 504.67 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2010762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).