8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide

C22H19NO3S — CID 20865578

IUPAC8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1cccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1
InChIInChI=1S/C22H19NO3S/c1-13-4-3-5-15(10-13)8-9-23-21(24)19-12-17-20(27-19)16-11-14(2)6-7-18(16)26-22(17)25/h3-7,10-12H,8-9H2,1-2H3,(H,23,24)
InChIKeyKNEXMBJNMREASN-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.60
Rot. Bonds4

About 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide

8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 20865578) has the molecular formula C22H19NO3S and a molecular weight of 377.47 g/mol. Its IUPAC name is 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound Name8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID20865578
Molecular FormulaC22H19NO3S
Molecular Weight377.47 g/mol
Exact Mass377.11
IUPAC Name8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1cccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1
InChIInChI=1S/C22H19NO3S/c1-13-4-3-5-15(10-13)8-9-23-21(24)19-12-17-20(27-19)16-11-14(2)6-7-18(16)26-22(17)25/h3-7,10-12H,8-9H2,1-2H3,(H,23,24)
InChIKeyKNEXMBJNMREASN-UHFFFAOYSA-N
XLogP4.60
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 20865578) is 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide is Cc1cccc(CCNC(=O)c2cc3c(=O)oc4ccc(C)cc4c3s2)c1.
What is the InChIKey of 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is KNEXMBJNMREASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO3S/c1-13-4-3-5-15(10-13)8-9-23-21(24)19-12-17-20(27-19)16-11-14(2)6-7-18(16)26-22(17)25/h3-7,10-12H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide?
8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 20865578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).