2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole

C20H17NS — CID 167223610

IUPAC2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole
SMILESC=Cc1c(/C=C\CC)[nH]c2c1ccc1c3ccccc3sc12
InChIInChI=1S/C20H17NS/c1-3-5-9-17-13(4-2)15-11-12-16-14-8-6-7-10-18(14)22-20(16)19(15)21-17/h4-12,21H,2-3H2,1H3/b9-5-
InChIKeyFGQFKROWAURQHQ-UITAMQMPSA-N
MW303.43 g/mol
LogP6.60
Rot. Bonds3

About 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole

2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole (PubChem CID 167223610) has the molecular formula C20H17NS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole.

Molecular Properties

Compound Name2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole
PubChem CID167223610
Molecular FormulaC20H17NS
Molecular Weight303.43 g/mol
Exact Mass303.11
IUPAC Name2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole
SMILESC=Cc1c(/C=C\CC)[nH]c2c1ccc1c3ccccc3sc12
InChIInChI=1S/C20H17NS/c1-3-5-9-17-13(4-2)15-11-12-16-14-8-6-7-10-18(14)22-20(16)19(15)21-17/h4-12,21H,2-3H2,1H3/b9-5-
InChIKeyFGQFKROWAURQHQ-UITAMQMPSA-N
XLogP6.60
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.43
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethenyl-2-[(Z)-prop-1-enyl]-3H-[1]benzothiolo[2,3-e]indole
CID 167223352
13-but-1-enyl-12-methyl-8,11,15-trithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaene
CID 123380682
6,23,40-trithia-3,20,37-triazatridecacyclo[34.15.0.02,18.04,16.05,13.07,12.019,35.021,33.022,30.024,29.038,50.039,47.041,46]henpentaconta-1,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31,35,38(50),39(47),41,43,45,48-henicosaene-17,34,51-trione
CID 142384503
dibenzothiophene;formaldehyde
CID 20556925
ethane;4-ethyldibenzothiophene
CID 123227550
[3-[(Z)-but-1-enyl]-1-benzothiophen-2-yl]methanimine
CID 138722950
3-(3,6-dimethyl-1-benzothiophen-2-yl)-4-ethenyldibenzothiophene
CID 145017993
3-chlorodibenzothiophen-4-ol
CID 901536
ethyl 4-oxo-1H-[1]benzothiolo[3,2-b]pyridine-2-carboxylate
CID 10564172
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
15-methyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 134472332
[1]benzothiolo[7,6-b][1]benzothiole
CID 13164288

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole?
The IUPAC name of 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole (CID 167223610) is 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole.
What is the SMILES notation for 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole?
The canonical SMILES for 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole is C=Cc1c(/C=C\CC)[nH]c2c1ccc1c3ccccc3sc12.
What is the InChIKey of 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole?
The InChIKey is FGQFKROWAURQHQ-UITAMQMPSA-N. The full InChI is InChI=1S/C20H17NS/c1-3-5-9-17-13(4-2)15-11-12-16-14-8-6-7-10-18(14)22-20(16)19(15)21-17/h4-12,21H,2-3H2,1H3/b9-5-.
What are the key properties of 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole?
2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole has a molecular weight of 303.43 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-but-1-enyl]-3-ethenyl-1H-[1]benzothiolo[3,2-g]indole is sourced from PubChem (CID 167223610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).