acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol

C32H54N2O2S — CID 155726008

IUPACacetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol
SMILESC#C.CC(C)C.CCCC(CO)CCC(C)C.CCCCNC(=O)c1cc2cc3c(nc2s1)CCCC3
InChIInChI=1S/C16H20N2OS.C10H22O.C4H10.C2H2/c1-2-3-8-17-15(19)14-10-12-9-11-6-4-5-7-13(11)18-16(12)20-14;1-4-5-10(8-11)7-6-9(2)3;1-4(2)3;1-2/h9-10H,2-8H2,1H3,(H,17,19);9-11H,4-8H2,1-3H3;4H,1-3H3;1-2H
InChIKeyPJVABMHUEHKXHZ-UHFFFAOYSA-N
MW530.86 g/mol
LogP8.45
Rot. Bonds10

About acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol

acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol (PubChem CID 155726008) has the molecular formula C32H54N2O2S and a molecular weight of 530.86 g/mol. Its IUPAC name is acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol.

Molecular Properties

Compound Nameacetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol
PubChem CID155726008
Molecular FormulaC32H54N2O2S
Molecular Weight530.86 g/mol
Exact Mass530.39
IUPAC Nameacetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol
SMILESC#C.CC(C)C.CCCC(CO)CCC(C)C.CCCCNC(=O)c1cc2cc3c(nc2s1)CCCC3
InChIInChI=1S/C16H20N2OS.C10H22O.C4H10.C2H2/c1-2-3-8-17-15(19)14-10-12-9-11-6-4-5-7-13(11)18-16(12)20-14;1-4-5-10(8-11)7-6-9(2)3;1-4(2)3;1-2/h9-10H,2-8H2,1H3,(H,17,19);9-11H,4-8H2,1-3H3;4H,1-3H3;1-2H
InChIKeyPJVABMHUEHKXHZ-UHFFFAOYSA-N
XLogP8.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.86
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[3-(2,2-difluoropropylamino)propyl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 155725761
benzene;methane;2-methylpropane;pentane;4-propan-2-ylcyclohexan-1-ol;1-(5,6,7,8-tetrahydrothieno[2,3-b]quinolin-2-yl)ethanone
CID 155725705
N-(4-hydroxypentyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 107300227
N-(2-aminoethyl)-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 11847752
7-methyl-N-(3-methylbutyl)thieno[2,3-b]quinoline-2-carboxamide
CID 3628117
2-(5-methylhexylamino)-5,6,7,8-tetrahydroquinoline-3-carboxylic acid
CID 115327353
N-[2-(2-hydroxyethyl)pentyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 103773039
6-tert-butyl-N-[(2S)-1-hydroxybutan-2-yl]-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
CID 58749804
butyl 5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline-2-carboxylate
CID 155320998
(Z)-but-2-ene;N-butylformamide;7-methylnonan-4-ol;2-methyl-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]quinoline;trifluoromethylcyclopropane
CID 155725977
N-(3-hydroxypropyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43390164
N-[2-(2-bromoethyl)pentyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 106118052

Frequently Asked Questions

What is the IUPAC name of acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol?
The IUPAC name of acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol (CID 155726008) is acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol.
What is the SMILES notation for acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol?
The canonical SMILES for acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol is C#C.CC(C)C.CCCC(CO)CCC(C)C.CCCCNC(=O)c1cc2cc3c(nc2s1)CCCC3.
What is the InChIKey of acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol?
The InChIKey is PJVABMHUEHKXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS.C10H22O.C4H10.C2H2/c1-2-3-8-17-15(19)14-10-12-9-11-6-4-5-7-13(11)18-16(12)20-14;1-4-5-10(8-11)7-6-9(2)3;1-4(2)3;1-2/h9-10H,2-8H2,1H3,(H,17,19);9-11H,4-8H2,1-3H3;4H,1-3H3;1-2H.
What are the key properties of acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol?
acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol has a molecular weight of 530.86 g/mol, XLogP of 8.45, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;N-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide;2-methylpropane;5-methyl-2-propylhexan-1-ol is sourced from PubChem (CID 155726008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).