3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

C26H19Cl2N3O2S2 — CID 54859766

IUPAC3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1
InChIInChI=1S/C26H19Cl2N3O2S2/c1-2-14-5-10-20-19(11-14)30-22(33-20)12-15-3-7-17(8-4-15)29-26(34)31-25(32)24-23(28)18-9-6-16(27)13-21(18)35-24/h3-11,13H,2,12H2,1H3,(H2,29,31,32,34)
InChIKeyITHZVNSJYJDQMB-UHFFFAOYSA-N
MW540.50 g/mol
LogP7.63
Rot. Bonds5

About 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (PubChem CID 54859766) has the molecular formula C26H19Cl2N3O2S2 and a molecular weight of 540.50 g/mol. Its IUPAC name is 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
PubChem CID54859766
Molecular FormulaC26H19Cl2N3O2S2
Molecular Weight540.50 g/mol
Exact Mass539.03
IUPAC Name3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
SMILESCCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1
InChIInChI=1S/C26H19Cl2N3O2S2/c1-2-14-5-10-20-19(11-14)30-22(33-20)12-15-3-7-17(8-4-15)29-26(34)31-25(32)24-23(28)18-9-6-16(27)13-21(18)35-24/h3-11,13H,2,12H2,1H3,(H2,29,31,32,34)
InChIKeyITHZVNSJYJDQMB-UHFFFAOYSA-N
XLogP7.63
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 57.63
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-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-1-benzothiophene-2-carboxamide
CID 54858521
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 54859298
3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4009990
N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-3-methoxybenzamide
CID 54859397
3,6-dichloro-N-[[3-hydroxy-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4239698
3,6-dichloro-N-[(4-propan-2-ylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3939700
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4667055
4-tert-butyl-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54857974
3-chloro-N-[[4-[(5,6-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]benzamide
CID 54859964
3-chloro-4-ethoxy-N-[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]benzamide
CID 54858294
N-[4-[(5-chloro-1,3-benzoxazol-2-yl)methyl]phenyl]-3-methylbutanamide
CID 54857895
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 40871284

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide (CID 54859766) is 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is CCc1ccc2oc(Cc3ccc(NC(=S)NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3)nc2c1.
What is the InChIKey of 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ITHZVNSJYJDQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N3O2S2/c1-2-14-5-10-20-19(11-14)30-22(33-20)12-15-3-7-17(8-4-15)29-26(34)31-25(32)24-23(28)18-9-6-16(27)13-21(18)35-24/h3-11,13H,2,12H2,1H3,(H2,29,31,32,34).
What are the key properties of 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide has a molecular weight of 540.50 g/mol, XLogP of 7.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[[4-[(5-ethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 54859766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).