3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole

C27H23NS — CID 88574117

IUPAC3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole
SMILESC=C/C(C)=C\c1c(Cc2ccc3[nH]c4ccccc4c3c2)sc2ccc(C)cc12
InChIInChI=1S/C27H23NS/c1-4-17(2)13-23-22-14-18(3)9-12-26(22)29-27(23)16-19-10-11-25-21(15-19)20-7-5-6-8-24(20)28-25/h4-15,28H,1,16H2,2-3H3/b17-13-
InChIKeyUJLNVZYLKSMSGP-LGMDPLHJSA-N
MW393.56 g/mol
LogP8.02
Rot. Bonds4

About 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole

3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole (PubChem CID 88574117) has the molecular formula C27H23NS and a molecular weight of 393.56 g/mol. Its IUPAC name is 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole.

Molecular Properties

Compound Name3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole
PubChem CID88574117
Molecular FormulaC27H23NS
Molecular Weight393.56 g/mol
Exact Mass393.16
IUPAC Name3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole
SMILESC=C/C(C)=C\c1c(Cc2ccc3[nH]c4ccccc4c3c2)sc2ccc(C)cc12
InChIInChI=1S/C27H23NS/c1-4-17(2)13-23-22-14-18(3)9-12-26(22)29-27(23)16-19-10-11-25-21(15-19)20-7-5-6-8-24(20)28-25/h4-15,28H,1,16H2,2-3H3/b17-13-
InChIKeyUJLNVZYLKSMSGP-LGMDPLHJSA-N
XLogP8.02
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(9H-carbazol-3-yl)ethyl]-9H-carbazole
CID 123609825
3,6-dimethyl-9H-carbazole
CID 144942624
N-[2-[2-(9H-carbazol-3-ylmethyl)-1H-indol-3-yl]ethyl]prop-2-enamide
CID 175508905
9H-carbazol-3-ylmethanamine
CID 42281639
2-[(Z)-but-2-enyl]-3-ethenyl-5-methyl-1-benzothiophene
CID 144876169
ethane;3-ethenyl-2-[(Z)-prop-1-enyl]-1H-indole;3-propyl-9H-carbazole
CID 144821210
N-(9H-carbazol-3-ylmethyl)-N-phenylaniline
CID 139544092
2-[2-(9H-carbazol-3-yl)ethoxy]-N-methylethanamine
CID 65303088
8-methyl-5H-benzo[b]carbazole
CID 154982200
2-methyl-5,10-dihydroindolo[3,2-b]quinolin-11-one
CID 10681996
9,11,11-trimethyl-5H-indeno[1,2-b]carbazole
CID 139479961
2-amino-3-(9H-carbazol-3-yl)propanoic acid
CID 67140438

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole?
The IUPAC name of 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole (CID 88574117) is 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole.
What is the SMILES notation for 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole?
The canonical SMILES for 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole is C=C/C(C)=C\c1c(Cc2ccc3[nH]c4ccccc4c3c2)sc2ccc(C)cc12.
What is the InChIKey of 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole?
The InChIKey is UJLNVZYLKSMSGP-LGMDPLHJSA-N. The full InChI is InChI=1S/C27H23NS/c1-4-17(2)13-23-22-14-18(3)9-12-26(22)29-27(23)16-19-10-11-25-21(15-19)20-7-5-6-8-24(20)28-25/h4-15,28H,1,16H2,2-3H3/b17-13-.
What are the key properties of 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole?
3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole has a molecular weight of 393.56 g/mol, XLogP of 8.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-3-[(1Z)-2-methylbuta-1,3-dienyl]-1-benzothiophen-2-yl]methyl]-9H-carbazole is sourced from PubChem (CID 88574117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).