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

C23H29N3O3S2 — CID 17109947

IUPAC6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C23H29N3O3S2/c1-5-29-15-9-6-13(7-10-15)20(28)25-22(30)26-21-18(19(24)27)16-11-8-14(23(2,3)4)12-17(16)31-21/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H2,24,27)(H2,25,26,28,30)
InChIKeyWNDQMOKGUHISNO-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.52
Rot. Bonds5

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

6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 17109947) has the molecular formula C23H29N3O3S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID17109947
Molecular FormulaC23H29N3O3S2
Molecular Weight459.64 g/mol
Exact Mass459.17
IUPAC Name6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1
InChIInChI=1S/C23H29N3O3S2/c1-5-29-15-9-6-13(7-10-15)20(28)25-22(30)26-21-18(19(24)27)16-11-8-14(23(2,3)4)12-17(16)31-21/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H2,24,27)(H2,25,26,28,30)
InChIKeyWNDQMOKGUHISNO-UHFFFAOYSA-N
XLogP4.52
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

6-tert-butyl-2-[(4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3569363
(6S)-6-tert-butyl-2-[(4-phenylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860953
(6R)-6-tert-butyl-2-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40860837
(6S)-6-tert-butyl-2-[(3,4-dimethylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 40836776
(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2233265
6-tert-butyl-2-[(3,4-dichlorobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17115871
6-tert-butyl-2-[[4-(2-methylpropoxy)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392365
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
4-butoxy-N-[(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]benzamide
CID 17109914
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26020277
(6S)-6-tert-butyl-2-[[2-(4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124522917

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 17109947) is 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(N)=O)CCC(C(C)(C)C)C3)cc1.
What is the InChIKey of 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WNDQMOKGUHISNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S2/c1-5-29-15-9-6-13(7-10-15)20(28)25-22(30)26-21-18(19(24)27)16-11-8-14(23(2,3)4)12-17(16)31-21/h6-7,9-10,14H,5,8,11-12H2,1-4H3,(H2,24,27)(H2,25,26,28,30).
What are the key properties of 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[(4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 17109947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).