N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide

C21H21NOS2 — CID 20963448

IUPACN-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc2c(s1)-c1ccsc1CC2
InChIInChI=1S/C21H21NOS2/c1-14(7-8-15-5-3-2-4-6-15)22-21(23)19-13-16-9-10-18-17(11-12-24-18)20(16)25-19/h2-6,11-14H,7-10H2,1H3,(H,22,23)
InChIKeyMYUUAUBEGYJQAG-UHFFFAOYSA-N
MW367.54 g/mol
LogP5.33
Rot. Bonds5

About N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide

N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide (PubChem CID 20963448) has the molecular formula C21H21NOS2 and a molecular weight of 367.54 g/mol. Its IUPAC name is N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
PubChem CID20963448
Molecular FormulaC21H21NOS2
Molecular Weight367.54 g/mol
Exact Mass367.11
IUPAC NameN-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)c1cc2c(s1)-c1ccsc1CC2
InChIInChI=1S/C21H21NOS2/c1-14(7-8-15-5-3-2-4-6-15)22-21(23)19-13-16-9-10-18-17(11-12-24-18)20(16)25-19/h2-6,11-14H,7-10H2,1H3,(H,22,23)
InChIKeyMYUUAUBEGYJQAG-UHFFFAOYSA-N
XLogP5.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.54
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-phenylbutan-2-yl)-5-propan-2-yl-4,6-dihydrothieno[2,3-c]pyrrole-2-carboxamide
CID 53171046
N-(4-phenylbutan-2-yl)-4-sulfanylthiophene-2-carboxamide
CID 107026936
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-4-methoxybutanoic acid
CID 120702374
4,5-dihydrobenzo[g][1]benzothiole-2-carbohydrazide
CID 2826309
methyl (2S)-2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)-3-methylbutanoate
CID 60618704
2-(4,5-dihydrobenzo[g][1]benzothiole-2-carbonylamino)propanediamide
CID 134024021
N-[3-(4-methylpiperazin-1-yl)propyl]-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide
CID 20963426
8-methoxy-N-(3-phenylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46082980
N-[(2R)-4-phenylbutan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100704780
N-[(2R)-4-phenylbutan-2-yl]-3-pyrrol-1-ylthiophene-2-carboxamide
CID 31302201
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 7352101
N-(1-methoxypropan-2-yl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-2-carboxamide
CID 66869372

Frequently Asked Questions

What is the IUPAC name of N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The IUPAC name of N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide (CID 20963448) is N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide is CC(CCc1ccccc1)NC(=O)c1cc2c(s1)-c1ccsc1CC2.
What is the InChIKey of N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
The InChIKey is MYUUAUBEGYJQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NOS2/c1-14(7-8-15-5-3-2-4-6-15)22-21(23)19-13-16-9-10-18-17(11-12-24-18)20(16)25-19/h2-6,11-14H,7-10H2,1H3,(H,22,23).
What are the key properties of N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide?
N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide has a molecular weight of 367.54 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-phenylbutan-2-yl)-4,5-dihydrothieno[2,3-e][1]benzothiole-2-carboxamide is sourced from PubChem (CID 20963448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).