(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H21N3O4S — CID 7474877

IUPAC(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H21N3O4S/c1-11-7-8-14-15(9-11)29-19(17(14)18(26)22-2)23-16(25)10-24-20(27)12-5-3-4-6-13(12)21(24)28/h3-6,11H,7-10H2,1-2H3,(H,22,26)(H,23,25)/t11-/m0/s1
InChIKeyNSEUADAOVLRBIQ-NSHDSACASA-N
MW411.48 g/mol
LogP2.47
Rot. Bonds4

About (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 7474877) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID7474877
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCNC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2
InChIInChI=1S/C21H21N3O4S/c1-11-7-8-14-15(9-11)29-19(17(14)18(26)22-2)23-16(25)10-24-20(27)12-5-3-4-6-13(12)21(24)28/h3-6,11H,7-10H2,1-2H3,(H,22,26)(H,23,25)/t11-/m0/s1
InChIKeyNSEUADAOVLRBIQ-NSHDSACASA-N
XLogP2.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.47
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

methyl (6R)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183632
methyl (6S)-2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1183633
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-(methylcarbamoyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41018182
N,6-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918363
2-[3-(benzenesulfonyl)propanoylamino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18561001
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 2257888
ethyl N-[(6R)-2-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]carbamate
CID 7521840
(6R)-2-[(4-acetylbenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474848
(6R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474868
methyl (6R)-2-[[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7917649
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
(6R)-N,6-dimethyl-2-[(4-phenoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474928

Frequently Asked Questions

What is the IUPAC name of (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 7474877) is (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CNC(=O)c1c(NC(=O)CN2C(=O)c3ccccc3C2=O)sc2c1CC[C@H](C)C2.
What is the InChIKey of (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is NSEUADAOVLRBIQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-11-7-8-14-15(9-11)29-19(17(14)18(26)22-2)23-16(25)10-24-20(27)12-5-3-4-6-13(12)21(24)28/h3-6,11H,7-10H2,1-2H3,(H,22,26)(H,23,25)/t11-/m0/s1.
What are the key properties of (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 7474877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).