2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

C38H27N3O4S2 — CID 91459206

IUPAC2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCn1c2ccccc2c2ccc(N3CCCc4cc5cc(-c6ccc(-c7ccc(C=C(C#N)C(=O)O)s7)s6)c(=O)oc5cc43)cc21
InChIInChI=1S/C38H27N3O4S2/c1-2-40-30-8-4-3-7-27(30)28-11-9-25(19-32(28)40)41-15-5-6-22-16-23-18-29(38(44)45-33(23)20-31(22)41)34-13-14-36(47-34)35-12-10-26(46-35)17-24(21-39)37(42)43/h3-4,7-14,16-20H,2,5-6,15H2,1H3,(H,42,43)
InChIKeySHOZQUXDDSDVQS-UHFFFAOYSA-N
MW653.79 g/mol
LogP9.45
Rot. Bonds6

About 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid

2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 91459206) has the molecular formula C38H27N3O4S2 and a molecular weight of 653.79 g/mol. Its IUPAC name is 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID91459206
Molecular FormulaC38H27N3O4S2
Molecular Weight653.79 g/mol
Exact Mass653.14
IUPAC Name2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
SMILESCCn1c2ccccc2c2ccc(N3CCCc4cc5cc(-c6ccc(-c7ccc(C=C(C#N)C(=O)O)s7)s6)c(=O)oc5cc43)cc21
InChIInChI=1S/C38H27N3O4S2/c1-2-40-30-8-4-3-7-27(30)28-11-9-25(19-32(28)40)41-15-5-6-22-16-23-18-29(38(44)45-33(23)20-31(22)41)34-13-14-36(47-34)35-12-10-26(46-35)17-24(21-39)37(42)43/h3-4,7-14,16-20H,2,5-6,15H2,1H3,(H,42,43)
InChIKeySHOZQUXDDSDVQS-UHFFFAOYSA-N
XLogP9.45
TPSA99.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.79
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid with MolForge

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Related Compounds

2-cyano-3-[5-[5-[2-oxo-9-(2,3,4,5,6-pentafluorophenyl)-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 91361487
5-[(E)-8-cyano-9-[5-[5-(9-ethylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]-7-oxonon-8-enoxy]benzene-1,3-dicarboxylic acid
CID 161295349
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
3-[5-[5-[5-[9-(4-butylsulfanylphenyl)carbazol-3-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid;carbon dioxide
CID 123567436
2-cyano-3-[5-[4-[7-(diethylamino)-2-oxochromen-3-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 141355021
(E)-2-cyano-3-[5-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 122218801
(Z)-3-[5-[4-[5-[4-[5-[(Z)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]phenyl]-1-hexyl-2-(9-hexylcarbazol-3-yl)imidazol-4-yl]phenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
CID 132838910
(E)-2-cyano-3-[5-[4-[2-(N-phenylanilino)carbazol-9-yl]phenyl]thiophen-2-yl]prop-2-enoic acid
CID 122218800
(E)-2-cyano-3-[5-[(E)-2-[5-[9-[(9R)-9-methyl-9H-fluoren-2-yl]carbazol-3-yl]thiophen-2-yl]ethenyl]thiophen-2-yl]prop-2-enoic acid
CID 71044216
2-cyano-3-[1-(9,9-dimethylfluoren-2-yl)-3,4-dihydro-2H-quinolin-6-yl]prop-2-enoic acid
CID 91075714
(E)-2-cyano-3-[5-[5-(N-phenylanilino)thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 102471258
(E)-2-cyano-3-[5-[5-[5-(N-naphthalen-1-ylanilino)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid
CID 59253724

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid (CID 91459206) is 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is CCn1c2ccccc2c2ccc(N3CCCc4cc5cc(-c6ccc(-c7ccc(C=C(C#N)C(=O)O)s7)s6)c(=O)oc5cc43)cc21.
What is the InChIKey of 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is SHOZQUXDDSDVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N3O4S2/c1-2-40-30-8-4-3-7-27(30)28-11-9-25(19-32(28)40)41-15-5-6-22-16-23-18-29(38(44)45-33(23)20-31(22)41)34-13-14-36(47-34)35-12-10-26(46-35)17-24(21-39)37(42)43/h3-4,7-14,16-20H,2,5-6,15H2,1H3,(H,42,43).
What are the key properties of 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid?
2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 653.79 g/mol, XLogP of 9.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[5-[5-[9-(9-ethylcarbazol-2-yl)-2-oxo-7,8-dihydro-6H-pyrano[3,2-g]quinolin-3-yl]thiophen-2-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 91459206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).