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

C23H28N4O5S2 — CID 40860837

IUPAC(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H28N4O5S2/c1-5-32-16-9-6-12(10-15(16)27(30)31)20(29)25-22(33)26-21-18(19(24)28)14-8-7-13(23(2,3)4)11-17(14)34-21/h6,9-10,13H,5,7-8,11H2,1-4H3,(H2,24,28)(H2,25,26,29,33)/t13-/m1/s1
InChIKeyCXRRTOYEYVTOKJ-CYBMUJFWSA-N
MW504.63 g/mol
LogP4.43
Rot. Bonds6

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

(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 40860837) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID40860837
Molecular FormulaC23H28N4O5S2
Molecular Weight504.63 g/mol
Exact Mass504.15
IUPAC Name(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C23H28N4O5S2/c1-5-32-16-9-6-12(10-15(16)27(30)31)20(29)25-22(33)26-21-18(19(24)28)14-8-7-13(23(2,3)4)11-17(14)34-21/h6,9-10,13H,5,7-8,11H2,1-4H3,(H2,24,28)(H2,25,26,29,33)/t13-/m1/s1
InChIKeyCXRRTOYEYVTOKJ-CYBMUJFWSA-N
XLogP4.43
TPSA136.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26019527
(6S)-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 30434927
(6R)-6-tert-butyl-2-[(4-methoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2237183
6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109947
(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40836776
6-tert-butyl-2-[(3,4-dichlorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17115871
ethyl 2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2292034
6-tert-butyl-2-[(3-chloro-4-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17109939
6-tert-butyl-2-[(3-methylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2945702
2-[(4-ethoxy-3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2294041
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3569363

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 40860837) is (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CC[C@@H](C(C)(C)C)C3)cc1[N+](=O)[O-].
What is the InChIKey of (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is CXRRTOYEYVTOKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-5-32-16-9-6-12(10-15(16)27(30)31)20(29)25-22(33)26-21-18(19(24)28)14-8-7-13(23(2,3)4)11-17(14)34-21/h6,9-10,13H,5,7-8,11H2,1-4H3,(H2,24,28)(H2,25,26,29,33)/t13-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 504.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 40860837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).