N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

C24H22N2O3S — CID 6619696

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)NCCN4CCc5ccccc5C4)sc3c2c1
InChIInChI=1S/C24H22N2O3S/c1-15-6-7-20-18(12-15)22-19(24(28)29-20)13-21(30-22)23(27)25-9-11-26-10-8-16-4-2-3-5-17(16)14-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,27)
InChIKeyPWEOZCBEVAXSOH-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.10
Rot. Bonds4

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (PubChem CID 6619696) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
PubChem CID6619696
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
SMILESCc1ccc2oc(=O)c3cc(C(=O)NCCN4CCc5ccccc5C4)sc3c2c1
InChIInChI=1S/C24H22N2O3S/c1-15-6-7-20-18(12-15)22-19(24(28)29-20)13-21(30-22)23(27)25-9-11-26-10-8-16-4-2-3-5-17(16)14-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,27)
InChIKeyPWEOZCBEVAXSOH-UHFFFAOYSA-N
XLogP4.10
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-methyl-N-[2-(3-methylphenyl)ethyl]-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865578
N-(1-benzylpiperidin-4-yl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865560
8-methyl-4-oxo-N-[(1-phenylcyclopentyl)methyl]thieno[3,2-c]chromene-2-carboxamide
CID 20865567
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 39617601
N-butyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 22423035
8-methyl-4-oxo-N-(1,3-thiazol-2-yl)thieno[3,2-c]chromene-2-carboxamide
CID 20865592
N-(3-ethoxypropyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 22334383
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 39568678
N-(2-bromo-4-methylphenyl)-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 22310643
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78865957
N-ethyl-N-(4-fluorophenyl)-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 20865535
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(3,5-dimethylanilino)benzamide
CID 58958058

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide (CID 6619696) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is Cc1ccc2oc(=O)c3cc(C(=O)NCCN4CCc5ccccc5C4)sc3c2c1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
The InChIKey is PWEOZCBEVAXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-15-6-7-20-18(12-15)22-19(24(28)29-20)13-21(30-22)23(27)25-9-11-26-10-8-16-4-2-3-5-17(16)14-26/h2-7,12-13H,8-11,14H2,1H3,(H,25,27).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-8-methyl-4-oxothieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 6619696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).