N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide

C22H16N2O3S — CID 46256204

IUPACN-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)N(CCC#N)c4ccccc4)sc3c2c1
InChIInChI=1S/C22H16N2O3S/c1-14-8-9-18-16(12-14)20-17(22(26)27-18)13-19(28-20)21(25)24(11-5-10-23)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11H2,1H3
InChIKeyQHNRENSFAPEQPL-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.88
Rot. Bonds4

About N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide

N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide (PubChem CID 46256204) has the molecular formula C22H16N2O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide
PubChem CID46256204
Molecular FormulaC22H16N2O3S
Molecular Weight388.45 g/mol
Exact Mass388.09
IUPAC NameN-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)N(CCC#N)c4ccccc4)sc3c2c1
InChIInChI=1S/C22H16N2O3S/c1-14-8-9-18-16(12-14)20-17(22(26)27-18)13-19(28-20)21(25)24(11-5-10-23)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11H2,1H3
InChIKeyQHNRENSFAPEQPL-UHFFFAOYSA-N
XLogP4.88
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide (CID 46256204) is N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide is Cc1ccc2oc(=O)c3cc(C(=O)N(CCC#N)c4ccccc4)sc3c2c1.
What is the InChIKey of N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide?
The InChIKey is QHNRENSFAPEQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S/c1-14-8-9-18-16(12-14)20-17(22(26)27-18)13-19(28-20)21(25)24(11-5-10-23)15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,11H2,1H3.
What are the key properties of N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide?
N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-8-methyl-4-oxo-N-phenylthieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 46256204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).