(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde

C39H52N2O4S3 — CID 143080032

IUPAC(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde
SMILESC=O.CC(/C=C\C(=O)NC(C)(CCCCSCCCCC(C)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O)c1ccccc1)CCS
InChIInChI=1S/C38H50N2O3S3.CH2O/c1-29(20-24-44)18-19-34(41)39-37(2,30-14-6-4-7-15-30)22-10-12-25-45-26-13-11-23-38(3,31-16-8-5-9-17-31)40-35(42)28-33-32(36(40)43)21-27-46-33;1-2/h4-9,14-19,28-29,32,44H,10-13,20-27H2,1-3H3,(H,39,41);1H2/b19-18-;
InChIKeyLXSNPFNHNJZUEI-TVWXOORISA-N
MW709.06 g/mol
LogP8.34
Rot. Bonds18

About (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde

(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde (PubChem CID 143080032) has the molecular formula C39H52N2O4S3 and a molecular weight of 709.06 g/mol. Its IUPAC name is (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde.

Molecular Properties

Compound Name(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde
PubChem CID143080032
Molecular FormulaC39H52N2O4S3
Molecular Weight709.06 g/mol
Exact Mass708.31
IUPAC Name(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde
SMILESC=O.CC(/C=C\C(=O)NC(C)(CCCCSCCCCC(C)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O)c1ccccc1)CCS
InChIInChI=1S/C38H50N2O3S3.CH2O/c1-29(20-24-44)18-19-34(41)39-37(2,30-14-6-4-7-15-30)22-10-12-25-45-26-13-11-23-38(3,31-16-8-5-9-17-31)40-35(42)28-33-32(36(40)43)21-27-46-33;1-2/h4-9,14-19,28-29,32,44H,10-13,20-27H2,1-3H3,(H,39,41);1H2/b19-18-;
InChIKeyLXSNPFNHNJZUEI-TVWXOORISA-N
XLogP8.34
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.06
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde with MolForge

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Related Compounds

1,3-bis[3-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3-phenylbutyl]thiourea
CID 11787242
5-[6-[5-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 22743173
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylpentyl]sulfanyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 20633447
5-[5-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-4-methylhexyl]sulfinyl-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 18752525
5-[5-[3-[4-[4,6-bis(sulfanylidene)-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl]-4-methylpentyl]sulfanylpropylsulfanyl]-2-methylpentan-2-yl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dithione
CID 20633444
5-[4-[2-[4-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]-3,3a-dihydro-2H-thieno[3,2-c]pyridine-4,6-dione
CID 21303490
(E)-N-(1-hydroxy-2-phenylpropan-2-yl)but-2-enamide
CID 105057886
1-(2-oxo-1-propan-2-ylpyrrolidin-3-yl)-3-(2-phenylbutan-2-yl)urea
CID 167971370
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
CID 143048137
[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
CID 173138741
2-phenylhexan-2-ylurea
CID 121306915

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde?
The IUPAC name of (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde (CID 143080032) is (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde.
What is the SMILES notation for (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde?
The canonical SMILES for (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde is C=O.CC(/C=C\C(=O)NC(C)(CCCCSCCCCC(C)(c1ccccc1)N1C(=O)C=C2SCCC2C1=O)c1ccccc1)CCS.
What is the InChIKey of (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde?
The InChIKey is LXSNPFNHNJZUEI-TVWXOORISA-N. The full InChI is InChI=1S/C38H50N2O3S3.CH2O/c1-29(20-24-44)18-19-34(41)39-37(2,30-14-6-4-7-15-30)22-10-12-25-45-26-13-11-23-38(3,31-16-8-5-9-17-31)40-35(42)28-33-32(36(40)43)21-27-46-33;1-2/h4-9,14-19,28-29,32,44H,10-13,20-27H2,1-3H3,(H,39,41);1H2/b19-18-;.
What are the key properties of (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde?
(Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde has a molecular weight of 709.06 g/mol, XLogP of 8.34, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[6-[5-(4,6-dioxo-3,3a-dihydro-2H-thieno[3,2-c]pyridin-5-yl)-5-phenylhexyl]sulfanyl-2-phenylhexan-2-yl]-4-methyl-6-sulfanylhex-2-enamide;formaldehyde is sourced from PubChem (CID 143080032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).