4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid

C22H17N3O3S2 — CID 91131002

IUPAC4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)c(-c2ccc(-c3ccc(C(=O)N(C#N)CC)s3)cc2)c1C#N
InChIInChI=1S/C22H17N3O3S2/c1-3-16-15(11-23)19(20(30-16)22(27)28)14-7-5-13(6-8-14)17-9-10-18(29-17)21(26)25(4-2)12-24/h5-10H,3-4H2,1-2H3,(H,27,28)
InChIKeyMQCFLSBKWLRPOH-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.22
Rot. Bonds6

About 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid

4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid (PubChem CID 91131002) has the molecular formula C22H17N3O3S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
PubChem CID91131002
Molecular FormulaC22H17N3O3S2
Molecular Weight435.53 g/mol
Exact Mass435.07
IUPAC Name4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid
SMILESCCc1sc(C(=O)O)c(-c2ccc(-c3ccc(C(=O)N(C#N)CC)s3)cc2)c1C#N
InChIInChI=1S/C22H17N3O3S2/c1-3-16-15(11-23)19(20(30-16)22(27)28)14-7-5-13(6-8-14)17-9-10-18(29-17)21(26)25(4-2)12-24/h5-10H,3-4H2,1-2H3,(H,27,28)
InChIKeyMQCFLSBKWLRPOH-UHFFFAOYSA-N
XLogP5.22
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid?
The IUPAC name of 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid (CID 91131002) is 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid is CCc1sc(C(=O)O)c(-c2ccc(-c3ccc(C(=O)N(C#N)CC)s3)cc2)c1C#N.
What is the InChIKey of 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid?
The InChIKey is MQCFLSBKWLRPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3S2/c1-3-16-15(11-23)19(20(30-16)22(27)28)14-7-5-13(6-8-14)17-9-10-18(29-17)21(26)25(4-2)12-24/h5-10H,3-4H2,1-2H3,(H,27,28).
What are the key properties of 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid?
4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid has a molecular weight of 435.53 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-3-[4-[5-[cyano(ethyl)carbamoyl]thiophen-2-yl]phenyl]-5-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 91131002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).