(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid

C36H29N3O3S3 — CID 143337211

IUPAC(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid
SMILES[H]/N=C(C(=O)O)/C(C(=O)Nc1ccccc1)=C(\C)c1cc2sc3cc(-c4ccc5c(c4)CCCN5c4ccc(C)cc4)sc3c2s1
InChIInChI=1S/C36H29N3O3S3/c1-20-10-13-25(14-11-20)39-16-6-7-22-17-23(12-15-26(22)39)28-19-30-34(45-28)33-29(43-30)18-27(44-33)21(2)31(32(37)36(41)42)35(40)38-24-8-4-3-5-9-24/h3-5,8-15,17-19,37H,6-7,16H2,1-2H3,(H,38,40)(H,41,42)/b31-21-,37-32-
InChIKeyGWZZNOGMSCYPJH-MSWVJDCZSA-N
MW647.85 g/mol
LogP9.75
Rot. Bonds7

About (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid

(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid (PubChem CID 143337211) has the molecular formula C36H29N3O3S3 and a molecular weight of 647.85 g/mol. Its IUPAC name is (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid.

Molecular Properties

Compound Name(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid
PubChem CID143337211
Molecular FormulaC36H29N3O3S3
Molecular Weight647.85 g/mol
Exact Mass647.14
IUPAC Name(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid
SMILES[H]/N=C(C(=O)O)/C(C(=O)Nc1ccccc1)=C(\C)c1cc2sc3cc(-c4ccc5c(c4)CCCN5c4ccc(C)cc4)sc3c2s1
InChIInChI=1S/C36H29N3O3S3/c1-20-10-13-25(14-11-20)39-16-6-7-22-17-23(12-15-26(22)39)28-19-30-34(45-28)33-29(43-30)18-27(44-33)21(2)31(32(37)36(41)42)35(40)38-24-8-4-3-5-9-24/h3-5,8-15,17-19,37H,6-7,16H2,1-2H3,(H,38,40)(H,41,42)/b31-21-,37-32-
InChIKeyGWZZNOGMSCYPJH-MSWVJDCZSA-N
XLogP9.75
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.85
LogP ≤ 59.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid?
The IUPAC name of (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid (CID 143337211) is (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid.
What is the SMILES notation for (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid?
The canonical SMILES for (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid is [H]/N=C(C(=O)O)/C(C(=O)Nc1ccccc1)=C(\C)c1cc2sc3cc(-c4ccc5c(c4)CCCN5c4ccc(C)cc4)sc3c2s1.
What is the InChIKey of (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid?
The InChIKey is GWZZNOGMSCYPJH-MSWVJDCZSA-N. The full InChI is InChI=1S/C36H29N3O3S3/c1-20-10-13-25(14-11-20)39-16-6-7-22-17-23(12-15-26(22)39)28-19-30-34(45-28)33-29(43-30)18-27(44-33)21(2)31(32(37)36(41)42)35(40)38-24-8-4-3-5-9-24/h3-5,8-15,17-19,37H,6-7,16H2,1-2H3,(H,38,40)(H,41,42)/b31-21-,37-32-.
What are the key properties of (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid?
(Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid has a molecular weight of 647.85 g/mol, XLogP of 9.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-imino-4-[10-[1-(4-methylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-3-(phenylcarbamoyl)pent-3-enoic acid is sourced from PubChem (CID 143337211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).