3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C26H19Cl2N3O2S2 — CID 3894000

IUPAC3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3C)nc2c1
InChIInChI=1S/C26H19Cl2N3O2S2/c1-12-9-13(2)22-19(10-12)29-25(33-22)16-5-4-6-18(14(16)3)30-26(34)31-24(32)23-21(28)17-8-7-15(27)11-20(17)35-23/h4-11H,1-3H3,(H2,30,31,32,34)
InChIKeyDDKIVQQMMDTLKM-UHFFFAOYSA-N
MW540.50 g/mol
LogP8.07
Rot. Bonds3

About 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 3894000) has the molecular formula C26H19Cl2N3O2S2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID3894000
Molecular FormulaC26H19Cl2N3O2S2
Molecular Weight540.50 g/mol
Exact Mass539.03
IUPAC Name3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3C)nc2c1
InChIInChI=1S/C26H19Cl2N3O2S2/c1-12-9-13(2)22-19(10-12)29-25(33-22)16-5-4-6-18(14(16)3)30-26(34)31-24(32)23-21(28)17-8-7-15(27)11-20(17)35-23/h4-11H,1-3H3,(H2,30,31,32,34)
InChIKeyDDKIVQQMMDTLKM-UHFFFAOYSA-N
XLogP8.07
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-N-[3-(5,7-dichloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
CID 3694832
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 1139375
3,6-dichloro-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17315292
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17114718
3,6-dichloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4009957
3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4239698
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-2-methyl-3-nitrobenzamide
CID 2198795
3,6-dichloro-N-[[2-chloro-5-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17316394
N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide;hydrate
CID 21211925
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]-3,5-dimethylbenzamide
CID 2210002
2-(4-chloro-2-methylphenoxy)-N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]acetamide
CID 2281645
N-[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]thiophene-2-carboxamide
CID 2279444

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 3894000) is 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)c3C)nc2c1.
What is the InChIKey of 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DDKIVQQMMDTLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2S2/c1-12-9-13(2)22-19(10-12)29-25(33-22)16-5-4-6-18(14(16)3)30-26(34)31-24(32)23-21(28)17-8-7-15(27)11-20(17)35-23/h4-11H,1-3H3,(H2,30,31,32,34).
What are the key properties of 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 8.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3894000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).