3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

C21H13Cl2N3O2S — CID 30337065

IUPAC3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccnc1)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H13Cl2N3O2S/c22-12-7-8-15-17(10-12)29-19(18(15)23)21(28)26-16-6-2-1-5-14(16)20(27)25-13-4-3-9-24-11-13/h1-11H,(H,25,27)(H,26,28)
InChIKeyKAWQCVPXQDZCIV-UHFFFAOYSA-N
MW442.33 g/mol
LogP6.11
Rot. Bonds4

About 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 30337065) has the molecular formula C21H13Cl2N3O2S and a molecular weight of 442.33 g/mol. Its IUPAC name is 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
PubChem CID30337065
Molecular FormulaC21H13Cl2N3O2S
Molecular Weight442.33 g/mol
Exact Mass441.01
IUPAC Name3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccnc1)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIInChI=1S/C21H13Cl2N3O2S/c22-12-7-8-15-17(10-12)29-19(18(15)23)21(28)26-16-6-2-1-5-14(16)20(27)25-13-4-3-9-24-11-13/h1-11H,(H,25,27)(H,26,28)
InChIKeyKAWQCVPXQDZCIV-UHFFFAOYSA-N
XLogP6.11
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.33
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-(phenylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1010573
N-(2-aminophenyl)-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 91687360
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628
2-chloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 30336522
2-[(2-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 30334935
2-benzamido-N-pyridin-3-ylbenzamide
CID 730923
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
3,6-dichloro-N-(3,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3129384
5-chloro-2-iodo-N-pyridin-3-ylbenzamide
CID 47188812
3,4-dichloro-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 896662
2-[(2-chlorobenzoyl)amino]-5-iodo-N-pyridin-3-ylbenzamide
CID 2196346
3,6-dichloro-N-(6-methoxy-3-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2373929

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide (CID 30337065) is 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cccnc1)c1ccccc1NC(=O)c1sc2cc(Cl)ccc2c1Cl.
What is the InChIKey of 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KAWQCVPXQDZCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O2S/c22-12-7-8-15-17(10-12)29-19(18(15)23)21(28)26-16-6-2-1-5-14(16)20(27)25-13-4-3-9-24-11-13/h1-11H,(H,25,27)(H,26,28).
What are the key properties of 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 442.33 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[2-(pyridin-3-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 30337065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).