(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate

C31H34N2O2S3 — CID 88961821

IUPAC(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCCSC(=S)SC(C)C(=O)Oc1ccc2ccc3c(c2c1)N=CC1(C3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C31H34N2O2S3/c1-6-7-16-37-29(36)38-20(2)28(34)35-23-15-14-21-12-13-22-18-31(19-32-27(22)24(21)17-23)30(3,4)25-10-8-9-11-26(25)33(31)5/h8-15,17,19-20H,6-7,16,18H2,1-5H3
InChIKeyGBRPKJZLUPOUOV-UHFFFAOYSA-N
MW562.83 g/mol
LogP8.11
Rot. Bonds6

About (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate

(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate (PubChem CID 88961821) has the molecular formula C31H34N2O2S3 and a molecular weight of 562.83 g/mol. Its IUPAC name is (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate.

Molecular Properties

Compound Name(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate
PubChem CID88961821
Molecular FormulaC31H34N2O2S3
Molecular Weight562.83 g/mol
Exact Mass562.18
IUPAC Name(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate
SMILESCCCCSC(=S)SC(C)C(=O)Oc1ccc2ccc3c(c2c1)N=CC1(C3)N(C)c2ccccc2C1(C)C
InChIInChI=1S/C31H34N2O2S3/c1-6-7-16-37-29(36)38-20(2)28(34)35-23-15-14-21-12-13-22-18-31(19-32-27(22)24(21)17-23)30(3,4)25-10-8-9-11-26(25)33(31)5/h8-15,17,19-20H,6-7,16,18H2,1-5H3
InChIKeyGBRPKJZLUPOUOV-UHFFFAOYSA-N
XLogP8.11
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.83
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate?
The IUPAC name of (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate (CID 88961821) is (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate.
What is the SMILES notation for (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate?
The canonical SMILES for (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate is CCCCSC(=S)SC(C)C(=O)Oc1ccc2ccc3c(c2c1)N=CC1(C3)N(C)c2ccccc2C1(C)C.
What is the InChIKey of (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate?
The InChIKey is GBRPKJZLUPOUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2S3/c1-6-7-16-37-29(36)38-20(2)28(34)35-23-15-14-21-12-13-22-18-31(19-32-27(22)24(21)17-23)30(3,4)25-10-8-9-11-26(25)33(31)5/h8-15,17,19-20H,6-7,16,18H2,1-5H3.
What are the key properties of (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate?
(1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate has a molecular weight of 562.83 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1',3',3'-trimethylspiro[4H-benzo[h]quinoline-3,2'-indole]-9-yl) 2-butylsulfanylcarbothioylsulfanylpropanoate is sourced from PubChem (CID 88961821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).