N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide

C21H19NO4S — CID 78791743

IUPACN-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)N(Cc2ccco2)Cc2cccs2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H19NO4S/c1-21(12-15-6-2-3-9-18(15)19(23)26-21)20(24)22(13-16-7-4-10-25-16)14-17-8-5-11-27-17/h2-11H,12-14H2,1H3
InChIKeyIPSYHGGWVHHSRV-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.04
Rot. Bonds5

About N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide

N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide (PubChem CID 78791743) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide
PubChem CID78791743
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC NameN-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide
SMILESCC1(C(=O)N(Cc2ccco2)Cc2cccs2)Cc2ccccc2C(=O)O1
InChIInChI=1S/C21H19NO4S/c1-21(12-15-6-2-3-9-18(15)19(23)26-21)20(24)22(13-16-7-4-10-25-16)14-17-8-5-11-27-17/h2-11H,12-14H2,1H3
InChIKeyIPSYHGGWVHHSRV-UHFFFAOYSA-N
XLogP4.04
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-phenyl-4H-isochromene-3-carboxamide
CID 55448018
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 60644710
(Z)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)but-2-enamide
CID 71627874
2-fluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 78789331
3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxopropanoic acid
CID 62232437
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
N-(furan-2-ylmethyl)-3-methyl-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 78789091
N-(furan-2-ylmethyl)-1-methyl-6-oxo-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
CID 75461194
2-amino-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 54869064
2-bromo-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)butanamide
CID 55125927
(5S,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 26355464
(5R,7R)-3-chloro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 98300183

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide (CID 78791743) is N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide is CC1(C(=O)N(Cc2ccco2)Cc2cccs2)Cc2ccccc2C(=O)O1.
What is the InChIKey of N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide?
The InChIKey is IPSYHGGWVHHSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-21(12-15-6-2-3-9-18(15)19(23)26-21)20(24)22(13-16-7-4-10-25-16)14-17-8-5-11-27-17/h2-11H,12-14H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide?
N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-3-methyl-1-oxo-N-(thiophen-2-ylmethyl)-4H-isochromene-3-carboxamide is sourced from PubChem (CID 78791743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).