N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

Name: N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₂₁NO₄S — CID 78851820

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACN-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

SMILESCOc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1OC

InChIInChI=1S/C21H21NO4S/c1-24-18-10-6-7-15(19(18)25-2)13-22-21(23)20-16(11-12-26-20)14-27-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H,22,23)

InChIKeyAVXQJMLKMOHKKB-UHFFFAOYSA-N

MW383.47 g/mol

LogP4.52

Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide

N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (PubChem CID 78851820) has the molecular formula C₂₁H₂₁NO₄S and a molecular weight of 383.47 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.

Molecular Properties

Compound Name	N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
PubChem CID	78851820
Molecular Formula	C₂₁H₂₁NO₄S
Molecular Weight	383.47 g/mol
Exact Mass	383.12
IUPAC Name	N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide
SMILES	COc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1OC
InChI	InChI=1S/C21H21NO4S/c1-24-18-10-6-7-15(19(18)25-2)13-22-21(23)20-16(11-12-26-20)14-27-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H,22,23)
InChIKey	AVXQJMLKMOHKKB-UHFFFAOYSA-N
XLogP	4.52
TPSA	60.70 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.47
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?

The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide (CID 78851820) is N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide.

What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?

The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is COc1cccc(CNC(=O)c2occc2CSc2ccccc2)c1OC.

What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?

The InChIKey is AVXQJMLKMOHKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-24-18-10-6-7-15(19(18)25-2)13-22-21(23)20-16(11-12-26-20)14-27-17-8-4-3-5-9-17/h3-12H,13-14H2,1-2H3,(H,22,23).

What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide?

N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide has a molecular weight of 383.47 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,3-dimethoxyphenyl)methyl]-3-(phenylsulfanylmethyl)furan-2-carboxamide is sourced from PubChem (CID 78851820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 78851820 — identifiers, structure, computed properties (public domain)

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