methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H25BrN2O3S2 — CID 5120415

IUPACmethyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C22H25BrN2O3S2/c1-22(2,3)14-10-9-12(11-15(14)23)18(26)24-21(29)25-19-17(20(27)28-4)13-7-5-6-8-16(13)30-19/h9-11H,5-8H2,1-4H3,(H2,24,25,26,29)
InChIKeyVRJHYGBXYFANDE-UHFFFAOYSA-N
MW509.49 g/mol
LogP5.60
Rot. Bonds3

About methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5120415) has the molecular formula C22H25BrN2O3S2 and a molecular weight of 509.49 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5120415
Molecular FormulaC22H25BrN2O3S2
Molecular Weight509.49 g/mol
Exact Mass508.05
IUPAC Namemethyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)sc2c1CCCC2
InChIInChI=1S/C22H25BrN2O3S2/c1-22(2,3)14-10-9-12(11-15(14)23)18(26)24-21(29)25-19-17(20(27)28-4)13-7-5-6-8-16(13)30-19/h9-11H,5-8H2,1-4H3,(H2,24,25,26,29)
InChIKeyVRJHYGBXYFANDE-UHFFFAOYSA-N
XLogP5.60
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.49
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17342999
methyl 2-[(4-methylbenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23964082
methyl 2-[(4-fluorobenzoyl)carbamothioylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23934088
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4959751
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17376911

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5120415) is methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=S)NC(=O)c2ccc(C(C)(C)C)c(Br)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VRJHYGBXYFANDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O3S2/c1-22(2,3)14-10-9-12(11-15(14)23)18(26)24-21(29)25-19-17(20(27)28-4)13-7-5-6-8-16(13)30-19/h9-11H,5-8H2,1-4H3,(H2,24,25,26,29).
What are the key properties of methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 509.49 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5120415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).