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

C21H23BrN2O4S2 — CID 17342999

IUPACmethyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)cc1Br
InChIInChI=1S/C21H23BrN2O4S2/c1-3-10-28-15-9-8-12(11-14(15)22)18(25)23-21(29)24-19-17(20(26)27-2)13-6-4-5-7-16(13)30-19/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,25,29)
InChIKeyYMXBGMLZYMZBGR-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.09
Rot. Bonds6

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

methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 17342999) has the molecular formula C21H23BrN2O4S2 and a molecular weight of 511.46 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID17342999
Molecular FormulaC21H23BrN2O4S2
Molecular Weight511.46 g/mol
Exact Mass510.03
IUPAC Namemethyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)cc1Br
InChIInChI=1S/C21H23BrN2O4S2/c1-3-10-28-15-9-8-12(11-14(15)22)18(25)23-21(29)24-19-17(20(26)27-2)13-6-4-5-7-16(13)30-19/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,25,29)
InChIKeyYMXBGMLZYMZBGR-UHFFFAOYSA-N
XLogP5.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
ethyl 2-[(3-bromo-4-hexoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4959751
methyl 2-[(3-bromo-4-ethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073759
methyl 2-[(3-bromo-4-tert-butylbenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5120415
2-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17072994
2-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4504706
methyl 2-[(4-ethoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4948865
ethyl 2-[(3-bromo-4-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4959464
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-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803
methyl 2-[(5-bromo-2-methoxybenzoyl)carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17094468

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 17342999) is methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C(=O)OC)CCCC3)cc1Br.
What is the InChIKey of methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is YMXBGMLZYMZBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4S2/c1-3-10-28-15-9-8-12(11-14(15)22)18(25)23-21(29)24-19-17(20(26)27-2)13-6-4-5-7-16(13)30-19/h8-9,11H,3-7,10H2,1-2H3,(H2,23,24,25,29).
What are the key properties of methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 511.46 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 17342999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).