methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate

C21H23ClN2O2S2 — CID 19651547

IUPACmethyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NC34CC5CC(CC(C5)C3)C4)ccc2c1Cl
InChIInChI=1S/C21H23ClN2O2S2/c1-26-19(25)18-17(22)15-3-2-14(7-16(15)28-18)23-20(27)24-21-8-11-4-12(9-21)6-13(5-11)10-21/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,23,24,27)
InChIKeyCDZYHBFJFLNODQ-UHFFFAOYSA-N
MW435.01 g/mol
LogP5.60
Rot. Bonds3

About methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19651547) has the molecular formula C21H23ClN2O2S2 and a molecular weight of 435.01 g/mol. Its IUPAC name is methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19651547
Molecular FormulaC21H23ClN2O2S2
Molecular Weight435.01 g/mol
Exact Mass434.09
IUPAC Namemethyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)NC34CC5CC(CC(C5)C3)C4)ccc2c1Cl
InChIInChI=1S/C21H23ClN2O2S2/c1-26-19(25)18-17(22)15-3-2-14(7-16(15)28-18)23-20(27)24-21-8-11-4-12(9-21)6-13(5-11)10-21/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,23,24,27)
InChIKeyCDZYHBFJFLNODQ-UHFFFAOYSA-N
XLogP5.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19651497
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19649193
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452
methyl 3-chloro-6-[(3,4-dimethoxyphenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19680179
methyl 3-chloro-6-[[(2-hydroxy-2,2-diphenylacetyl)amino]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2204642
methyl 3-chloro-6-[(4-ethylpiperazine-1-carbothioyl)amino]-1-benzothiophene-2-carboxylate
CID 17270563

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate (CID 19651547) is methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)NC34CC5CC(CC(C5)C3)C4)ccc2c1Cl.
What is the InChIKey of methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is CDZYHBFJFLNODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2S2/c1-26-19(25)18-17(22)15-3-2-14(7-16(15)28-18)23-20(27)24-21-8-11-4-12(9-21)6-13(5-11)10-21/h2-3,7,11-13H,4-6,8-10H2,1H3,(H2,23,24,27).
What are the key properties of methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 435.01 g/mol, XLogP of 5.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19651547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).