(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C22H27N3O3S2 — CID 2233265

IUPAC(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C22H27N3O3S2/c1-22(2,3)13-9-10-15-16(11-13)30-20(18(15)19(23)27)25-21(29)24-17(26)12-28-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H2,23,27)(H2,24,25,26,29)/t13-/m1/s1
InChIKeyWZUQJHQIZOAPIZ-CYBMUJFWSA-N
MW445.61 g/mol
LogP3.89
Rot. Bonds5

About (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 2233265) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID2233265
Molecular FormulaC22H27N3O3S2
Molecular Weight445.61 g/mol
Exact Mass445.15
IUPAC Name(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C(N)=O)C1
InChIInChI=1S/C22H27N3O3S2/c1-22(2,3)13-9-10-15-16(11-13)30-20(18(15)19(23)27)25-21(29)24-17(26)12-28-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H2,23,27)(H2,24,25,26,29)/t13-/m1/s1
InChIKeyWZUQJHQIZOAPIZ-CYBMUJFWSA-N
XLogP3.89
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917
6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109947
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
(6S)-6-tert-butyl-2-[[2-(4-cyclohexylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019539
(6S)-2-benzamido-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1221299
6-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22776878
6-tert-butyl-N-(3-chlorophenyl)-2-[(2-phenoxyacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4090939
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702
ethyl 6-tert-butyl-2-[[2-(4-phenylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3522003
(6R)-6-tert-butyl-2-[(3-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019530
6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3569363
(6S)-6-methyl-2-[(2-phenylacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 979513

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 2233265) is (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C(N)=O)C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WZUQJHQIZOAPIZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-22(2,3)13-9-10-15-16(11-13)30-20(18(15)19(23)27)25-21(29)24-17(26)12-28-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H2,23,27)(H2,24,25,26,29)/t13-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 445.61 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 2233265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).