4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide

C21H14ClN3O2S — CID 122490969

IUPAC4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide
SMILESCc1cc(-n2c(-c3ccc(O)cc3Cl)cc3sc(C#N)cc32)ccc1C(N)=O
InChIInChI=1S/C21H14ClN3O2S/c1-11-6-12(2-4-15(11)21(24)27)25-18(16-5-3-13(26)7-17(16)22)9-20-19(25)8-14(10-23)28-20/h2-9,26H,1H3,(H2,24,27)
InChIKeyQEEJCUOZFVXPAO-UHFFFAOYSA-N
MW407.88 g/mol
LogP5.00
Rot. Bonds3

About 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide

4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide (PubChem CID 122490969) has the molecular formula C21H14ClN3O2S and a molecular weight of 407.88 g/mol. Its IUPAC name is 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide.

Molecular Properties

Compound Name4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide
PubChem CID122490969
Molecular FormulaC21H14ClN3O2S
Molecular Weight407.88 g/mol
Exact Mass407.05
IUPAC Name4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide
SMILESCc1cc(-n2c(-c3ccc(O)cc3Cl)cc3sc(C#N)cc32)ccc1C(N)=O
InChIInChI=1S/C21H14ClN3O2S/c1-11-6-12(2-4-15(11)21(24)27)25-18(16-5-3-13(26)7-17(16)22)9-20-19(25)8-14(10-23)28-20/h2-9,26H,1H3,(H2,24,27)
InChIKeyQEEJCUOZFVXPAO-UHFFFAOYSA-N
XLogP5.00
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide?
The IUPAC name of 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide (CID 122490969) is 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide.
What is the SMILES notation for 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide?
The canonical SMILES for 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide is Cc1cc(-n2c(-c3ccc(O)cc3Cl)cc3sc(C#N)cc32)ccc1C(N)=O.
What is the InChIKey of 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide?
The InChIKey is QEEJCUOZFVXPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O2S/c1-11-6-12(2-4-15(11)21(24)27)25-18(16-5-3-13(26)7-17(16)22)9-20-19(25)8-14(10-23)28-20/h2-9,26H,1H3,(H2,24,27).
What are the key properties of 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide?
4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide has a molecular weight of 407.88 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-4-hydroxyphenyl)-2-cyanothieno[3,2-b]pyrrol-4-yl]-2-methylbenzamide is sourced from PubChem (CID 122490969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).