6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane

C41H51N3O5S — CID 143611971

IUPAC6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane
SMILESC=C(/N=C\C(=C(C)C)c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CC(C)=C=O)ccc2n1)OCC.CCCOCCC
InChIInChI=1S/C35H37N3O4S.C6H14O/c1-6-42-23(5)36-18-27(21(2)3)29-15-12-25-16-26(13-14-28(25)37-29)33-32(24-10-8-7-9-11-24)34-30(17-31(43-34)35(40)41)38(33)19-22(4)20-39;1-3-5-7-6-4-2/h12-18,24H,5-11,19H2,1-4H3,(H,40,41);3-6H2,1-2H3/b36-18-;
InChIKeyKXWYWDHYCWXCDC-INONLSSHSA-N
MW697.94 g/mol
LogP10.64
Rot. Bonds14

About 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane

6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane (PubChem CID 143611971) has the molecular formula C41H51N3O5S and a molecular weight of 697.94 g/mol. Its IUPAC name is 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane.

Molecular Properties

Compound Name6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane
PubChem CID143611971
Molecular FormulaC41H51N3O5S
Molecular Weight697.94 g/mol
Exact Mass697.35
IUPAC Name6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane
SMILESC=C(/N=C\C(=C(C)C)c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CC(C)=C=O)ccc2n1)OCC.CCCOCCC
InChIInChI=1S/C35H37N3O4S.C6H14O/c1-6-42-23(5)36-18-27(21(2)3)29-15-12-25-16-26(13-14-28(25)37-29)33-32(24-10-8-7-9-11-24)34-30(17-31(43-34)35(40)41)38(33)19-22(4)20-39;1-3-5-7-6-4-2/h12-18,24H,5-11,19H2,1-4H3,(H,40,41);3-6H2,1-2H3/b36-18-;
InChIKeyKXWYWDHYCWXCDC-INONLSSHSA-N
XLogP10.64
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.94
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611877
6-cyclohexyl-5-[2-(3-methylphenyl)quinolin-6-yl]-4-(2-methylprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;heptane
CID 143611876
6-cyclohexyl-4-(3-cyclohexyl-2-oxopropyl)-5-[2-(2,4-dimethyl-1,3-oxazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611963
6-cyclohexyl-4-[2-(dimethylamino)-2-oxoethyl]-5-[2-(3-fluorophenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669927
6-cyclohexyl-5-[5-methyl-2-[N-[(Z)-prop-1-enyl]-C-prop-1-en-2-ylcarbonimidoyl]quinolin-6-yl]-4-propylthieno[3,2-b]pyrrole-2-carboxylic acid
CID 143615732
6-cyclohexyl-4-[3-(3,7-dimethyloxocan-4-yl)-2-oxopropyl]-5-[2-(3,4-dimethylphenyl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 143611936
6-cyclohexyl-4-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-5-[2-(1-methylpyrrol-2-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669852
6-cyclohexyl-4-[2-(3,5-dimethylmorpholin-4-yl)-2-oxoethyl]-5-[2-[4-(trifluoromethyl)phenyl]quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669934
6-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-4-[2-oxo-2-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 59669889
6-cyclohexyl-4-[2-[2-[(dimethylamino)methyl]morpholin-4-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031009
6-cyclohexyl-5-[2-(2-methoxyphenyl)quinolin-6-yl]-4-(pyridin-4-ylmethyl)thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031357
5-[2-[2-(4-chlorophenyl)-5-methoxyphenyl]quinolin-6-yl]-6-cyclohexyl-4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]thieno[3,2-b]pyrrole-2-carboxylic acid
CID 25031909

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane?
The IUPAC name of 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane (CID 143611971) is 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane.
What is the SMILES notation for 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane?
The canonical SMILES for 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane is C=C(/N=C\C(=C(C)C)c1ccc2cc(-c3c(C4CCCCC4)c4sc(C(=O)O)cc4n3CC(C)=C=O)ccc2n1)OCC.CCCOCCC.
What is the InChIKey of 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane?
The InChIKey is KXWYWDHYCWXCDC-INONLSSHSA-N. The full InChI is InChI=1S/C35H37N3O4S.C6H14O/c1-6-42-23(5)36-18-27(21(2)3)29-15-12-25-16-26(13-14-28(25)37-29)33-32(24-10-8-7-9-11-24)34-30(17-31(43-34)35(40)41)38(33)19-22(4)20-39;1-3-5-7-6-4-2/h12-18,24H,5-11,19H2,1-4H3,(H,40,41);3-6H2,1-2H3/b36-18-;.
What are the key properties of 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane?
6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane has a molecular weight of 697.94 g/mol, XLogP of 10.64, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-[2-[(1Z)-1-(1-ethoxyethenylimino)-3-methylbut-2-en-2-yl]quinolin-6-yl]-4-(2-methyl-3-oxoprop-2-enyl)thieno[3,2-b]pyrrole-2-carboxylic acid;1-propoxypropane is sourced from PubChem (CID 143611971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).