4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde

C27H25ClNO2PS — CID 171636229

IUPAC4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25ClNO2PS/c1-20-22(18-27(19-30)33-20)16-23-17-24(28)13-12-21(23)14-15-29-32(31,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,17-19H,14-16H2,1H3,(H,29,31)
InChIKeyIXXIIXSYHHZKKF-UHFFFAOYSA-N
MW494.00 g/mol
LogP6.17
Rot. Bonds9

About 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde

4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde (PubChem CID 171636229) has the molecular formula C27H25ClNO2PS and a molecular weight of 494.00 g/mol. Its IUPAC name is 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde
PubChem CID171636229
Molecular FormulaC27H25ClNO2PS
Molecular Weight494.00 g/mol
Exact Mass493.10
IUPAC Name4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H25ClNO2PS/c1-20-22(18-27(19-30)33-20)16-23-17-24(28)13-12-21(23)14-15-29-32(31,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,17-19H,14-16H2,1H3,(H,29,31)
InChIKeyIXXIIXSYHHZKKF-UHFFFAOYSA-N
XLogP6.17
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde (CID 171636229) is 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde is Cc1sc(C=O)cc1Cc1cc(Cl)ccc1CCNP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is IXXIIXSYHHZKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClNO2PS/c1-20-22(18-27(19-30)33-20)16-23-17-24(28)13-12-21(23)14-15-29-32(31,25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,17-19H,14-16H2,1H3,(H,29,31).
What are the key properties of 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde?
4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 494.00 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[2-(diphenylphosphorylamino)ethyl]phenyl]methyl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 171636229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).