3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide

C21H21NO2S — CID 2506003

IUPAC3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)N[C@@H]2CCCc3ccccc32)oc2ccccc12
InChIInChI=1S/C21H21NO2S/c1-25-13-17-16-10-4-5-12-19(16)24-20(17)21(23)22-18-11-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-10,12,18H,6,8,11,13H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyNUVIZYPXDXAEDS-GOSISDBHSA-N
MW351.47 g/mol
LogP5.10
Rot. Bonds4

About 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide

3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 2506003) has the molecular formula C21H21NO2S and a molecular weight of 351.47 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide
PubChem CID2506003
Molecular FormulaC21H21NO2S
Molecular Weight351.47 g/mol
Exact Mass351.13
IUPAC Name3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide
SMILESCSCc1c(C(=O)N[C@@H]2CCCc3ccccc32)oc2ccccc12
InChIInChI=1S/C21H21NO2S/c1-25-13-17-16-10-4-5-12-19(16)24-20(17)21(23)22-18-11-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-10,12,18H,6,8,11,13H2,1H3,(H,22,23)/t18-/m1/s1
InChIKeyNUVIZYPXDXAEDS-GOSISDBHSA-N
XLogP5.10
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.47
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methoxymethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide
CID 7688362
5-fluoro-3-methyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide
CID 9344736
3-methylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 51456009
3-methyl-5-pyrrolidin-1-ylsulfonyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-benzofuran-2-carboxamide
CID 3487710
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
2,3,4,5,6-pentafluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 71474180
N-(1,2,3,4-tetrahydronaphthalen-1-yl)quinoline-2-carboxamide
CID 5135545
3-[methyl(2-methylsulfanylethyl)amino]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 71855495
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
3-methyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,2-oxazole-4-carboxamide
CID 11149532
1-[(4-methylsulfanylphenyl)methyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 60580789
4-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,4-dicarboxamide
CID 42916066

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide (CID 2506003) is 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide is CSCc1c(C(=O)N[C@@H]2CCCc3ccccc32)oc2ccccc12.
What is the InChIKey of 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is NUVIZYPXDXAEDS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21NO2S/c1-25-13-17-16-10-4-5-12-19(16)24-20(17)21(23)22-18-11-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-10,12,18H,6,8,11,13H2,1H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide?
3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2506003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).