3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

C20H16Cl3N3OS2 — CID 4023040

IUPAC3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C20H16Cl3N3OS2/c21-11-6-7-12-15(10-11)29-18(16(12)23)19(27)25-20(28)24-14-5-3-4-13(22)17(14)26-8-1-2-9-26/h3-7,10H,1-2,8-9H2,(H2,24,25,27,28)
InChIKeyXJJWFJPZBFTPBA-UHFFFAOYSA-N
MW484.86 g/mol
LogP6.59
Rot. Bonds3

About 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 4023040) has the molecular formula C20H16Cl3N3OS2 and a molecular weight of 484.86 g/mol. Its IUPAC name is 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID4023040
Molecular FormulaC20H16Cl3N3OS2
Molecular Weight484.86 g/mol
Exact Mass482.98
IUPAC Name3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C20H16Cl3N3OS2/c21-11-6-7-12-15(10-11)29-18(16(12)23)19(27)25-20(28)24-14-5-3-4-13(22)17(14)26-8-1-2-9-26/h3-7,10H,1-2,8-9H2,(H2,24,25,27,28)
InChIKeyXJJWFJPZBFTPBA-UHFFFAOYSA-N
XLogP6.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.86
LogP ≤ 56.59
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

3,6-dichloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4032854
3,6-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17109749
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3,6-dichloro-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 17092359
3-chloro-N-[(2,5-dichlorophenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 2265258
3,6-dichloro-N-(4,5-dihydro-1,3-thiazol-2-ylcarbamothioyl)-1-benzothiophene-2-carboxamide
CID 5025451
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
2-(4-chlorophenyl)-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]acetamide
CID 3933868
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17317406

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide (CID 4023040) is 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is O=C(NC(=S)Nc1cccc(Cl)c1N1CCCC1)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XJJWFJPZBFTPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3N3OS2/c21-11-6-7-12-15(10-11)29-18(16(12)23)19(27)25-20(28)24-14-5-3-4-13(22)17(14)26-8-1-2-9-26/h3-7,10H,1-2,8-9H2,(H2,24,25,27,28).
What are the key properties of 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 484.86 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4023040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).