3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C20H18ClN3O3S2 — CID 17150441

IUPAC3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3O3S2/c1-27-11-10-22-18(25)12-6-2-4-8-14(12)23-20(28)24-19(26)17-16(21)13-7-3-5-9-15(13)29-17/h2-9H,10-11H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyUGPOYPRUBGKBOK-UHFFFAOYSA-N
MW447.97 g/mol
LogP4.06
Rot. Bonds6

About 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 17150441) has the molecular formula C20H18ClN3O3S2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID17150441
Molecular FormulaC20H18ClN3O3S2
Molecular Weight447.97 g/mol
Exact Mass447.05
IUPAC Name3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C20H18ClN3O3S2/c1-27-11-10-22-18(25)12-6-2-4-8-14(12)23-20(28)24-19(26)17-16(21)13-7-3-5-9-15(13)29-17/h2-9H,10-11H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyUGPOYPRUBGKBOK-UHFFFAOYSA-N
XLogP4.06
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(butylcarbamoyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17149452
2-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]benzoate
CID 7428387
3-chloro-N-[(2-fluorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4927956
3-[(3-chloro-1-benzothiophene-2-carbonyl)carbamothioylamino]-2-methylbenzoate
CID 6980098
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17150440
3-chloro-N-[3-(2-methoxyethylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 17218930
2-[(4-fluorobenzoyl)carbamothioylamino]-N-(2-methoxyethyl)benzamide
CID 17150463
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3-chloro-N-[2-(prop-2-enylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 3161672
3-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4942217

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 17150441) is 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is COCCNC(=O)c1ccccc1NC(=S)NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is UGPOYPRUBGKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3S2/c1-27-11-10-22-18(25)12-6-2-4-8-14(12)23-20(28)24-19(26)17-16(21)13-7-3-5-9-15(13)29-17/h2-9H,10-11H2,1H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 447.97 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17150441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).