methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate

C20H18ClN3O3S2 — CID 19649193

IUPACmethyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)Nc3ccc(N(C)C(C)=O)cc3)ccc2c1Cl
InChIInChI=1S/C20H18ClN3O3S2/c1-11(25)24(2)14-7-4-12(5-8-14)22-20(28)23-13-6-9-15-16(10-13)29-18(17(15)21)19(26)27-3/h4-10H,1-3H3,(H2,22,23,28)
InChIKeyPOVDEJKVZYHRKM-UHFFFAOYSA-N
MW447.97 g/mol
LogP5.13
Rot. Bonds4

About methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate

methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 19649193) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
PubChem CID19649193
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Namemethyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2cc(NC(=S)Nc3ccc(N(C)C(C)=O)cc3)ccc2c1Cl
InChIInChI=1S/C20H18ClN3O3S2/c1-11(25)24(2)14-7-4-12(5-8-14)22-20(28)23-13-6-9-15-16(10-13)29-18(17(15)21)19(26)27-3/h4-10H,1-3H3,(H2,22,23,28)
InChIKeyPOVDEJKVZYHRKM-UHFFFAOYSA-N
XLogP5.13
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-chloro-6-[(3,4-dimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677412
methyl 3-chloro-6-[(3,4,5-trimethoxyphenyl)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19678023
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
methyl 6-(butylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19650662
methyl 6-(1-adamantylcarbamothioylamino)-3-chloro-1-benzothiophene-2-carboxylate
CID 19651547
methyl 3-chloro-6-[(cyclohexylcarbamothioylamino)carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 2211660
methyl 3-chloro-6-[(2-chlorophenyl)methylcarbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19650060
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-[[2-(4-chlorophenyl)sulfanylphenyl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 19677497
methyl 6-[1-(4-butan-2-ylphenyl)propylcarbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate
CID 19675605
methyl 3-chloro-6-(morpholine-4-carbothioylamino)-1-benzothiophene-2-carboxylate
CID 17371452

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate (CID 19649193) is methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate is COC(=O)c1sc2cc(NC(=S)Nc3ccc(N(C)C(C)=O)cc3)ccc2c1Cl.
What is the InChIKey of methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is POVDEJKVZYHRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-11(25)24(2)14-7-4-12(5-8-14)22-20(28)23-13-6-9-15-16(10-13)29-18(17(15)21)19(26)27-3/h4-10H,1-3H3,(H2,22,23,28).
What are the key properties of methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate?
methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 447.97 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 19649193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).