3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide

C22H12ClIN2O2S — CID 3669842

IUPAC3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H12ClIN2O2S/c23-19-15-6-1-2-7-18(15)29-20(19)21(27)25-14-8-9-17-16(11-14)26-22(28-17)12-4-3-5-13(24)10-12/h1-11H,(H,25,27)
InChIKeyDYPHRERHVFUKJR-UHFFFAOYSA-N
MW530.77 g/mol
LogP7.22
Rot. Bonds3

About 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 3669842) has the molecular formula C22H12ClIN2O2S and a molecular weight of 530.77 g/mol. Its IUPAC name is 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
PubChem CID3669842
Molecular FormulaC22H12ClIN2O2S
Molecular Weight530.77 g/mol
Exact Mass529.94
IUPAC Name3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H12ClIN2O2S/c23-19-15-6-1-2-7-18(15)29-20(19)21(27)25-14-8-9-17-16(11-14)26-22(28-17)12-4-3-5-13(24)10-12/h1-11H,(H,25,27)
InChIKeyDYPHRERHVFUKJR-UHFFFAOYSA-N
XLogP7.22
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.77
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 1347984
N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4674669
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3-chloro-1-benzothiophene-2-carboxamide
CID 2274949
3-chloro-N-[2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 17478422
N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-3-methylbenzamide
CID 3095595
3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5033466
3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4009990
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3961481
2-cyano-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]acetamide
CID 168521686
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3884121
2-chloro-N-[2-(3-chlorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 23969242
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide (CID 3669842) is 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1ccc2oc(-c3cccc(I)c3)nc2c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is DYPHRERHVFUKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClIN2O2S/c23-19-15-6-1-2-7-18(15)29-20(19)21(27)25-14-8-9-17-16(11-14)26-22(28-17)12-4-3-5-13(24)10-12/h1-11H,(H,25,27).
What are the key properties of 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 530.77 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(3-iodophenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3669842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).