N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C21H21NOS — CID 7899677

IUPACN-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NOS/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)22-21(23)20-13-18-8-4-5-9-19(18)24-20/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyIOYYGODVJKCYNM-AWEZNQCLSA-N
MW335.47 g/mol
LogP5.27
Rot. Bonds3

About N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 7899677) has the molecular formula C21H21NOS and a molecular weight of 335.47 g/mol. Its IUPAC name is N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID7899677
Molecular FormulaC21H21NOS
Molecular Weight335.47 g/mol
Exact Mass335.13
IUPAC NameN-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc2ccccc2c1
InChIInChI=1S/C21H21NOS/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)22-21(23)20-13-18-8-4-5-9-19(18)24-20/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,22,23)/t14-/m0/s1
InChIKeyIOYYGODVJKCYNM-AWEZNQCLSA-N
XLogP5.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.47
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-phenylethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9032455
N-[(1R)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 40551890
N-[1-(3,4-dimethoxyphenyl)ethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 17329679
1-[(1S)-1-phenylethyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)thiourea
CID 27520361
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9367006
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741
N-(2-chloro-1-phenylethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114300255
N-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7958260
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-[3-(methylamino)-3-oxo-1-phenylpropyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119050725

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 7899677) is N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is C[C@H](NC(=O)c1cc2c(s1)CCCC2)c1ccc2ccccc2c1.
What is the InChIKey of N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is IOYYGODVJKCYNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NOS/c1-14(16-11-10-15-6-2-3-7-17(15)12-16)22-21(23)20-13-18-8-4-5-9-19(18)24-20/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,22,23)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 335.47 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-naphthalen-2-ylethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7899677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).