N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide

C23H13BrCl2N2O3S — CID 3884121

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1Br
InChIInChI=1S/C23H13BrCl2N2O3S/c1-30-17-6-2-11(8-15(17)24)23-28-16-10-13(4-7-18(16)31-23)27-22(29)21-20(26)14-5-3-12(25)9-19(14)32-21/h2-10H,1H3,(H,27,29)
InChIKeyJOEDQQAFAIJXMQ-UHFFFAOYSA-N
MW548.25 g/mol
LogP8.04
Rot. Bonds4

About N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide

N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide (PubChem CID 3884121) has the molecular formula C23H13BrCl2N2O3S and a molecular weight of 548.25 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
PubChem CID3884121
Molecular FormulaC23H13BrCl2N2O3S
Molecular Weight548.25 g/mol
Exact Mass545.92
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1Br
InChIInChI=1S/C23H13BrCl2N2O3S/c1-30-17-6-2-11(8-15(17)24)23-28-16-10-13(4-7-18(16)31-23)27-22(29)21-20(26)14-5-3-12(25)9-19(14)32-21/h2-10H,1H3,(H,27,29)
InChIKeyJOEDQQAFAIJXMQ-UHFFFAOYSA-N
XLogP8.04
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.25
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-1-benzothiophene-2-carboxamide
CID 1347984
N-[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 3961481
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 43913529
3,6-dichloro-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 4009990
3,6-dichloro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5033466
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]butanamide
CID 667358
3,6-dichloro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 3898715
(E)-N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-(3-chlorophenyl)prop-2-enamide
CID 21211717
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-5-chloro-2-methoxybenzamide
CID 1395588
3,6-dichloro-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 5173058
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-4-ethoxybenzamide
CID 1002508
5-chloro-2-methoxy-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 17092589

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide (CID 3884121) is N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide is COc1ccc(-c2nc3cc(NC(=O)c4sc5cc(Cl)ccc5c4Cl)ccc3o2)cc1Br.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
The InChIKey is JOEDQQAFAIJXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrCl2N2O3S/c1-30-17-6-2-11(8-15(17)24)23-28-16-10-13(4-7-18(16)31-23)27-22(29)21-20(26)14-5-3-12(25)9-19(14)32-21/h2-10H,1H3,(H,27,29).
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide?
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide has a molecular weight of 548.25 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3884121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).