3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde

C31H33ClN2O5S2 — CID 167562614

IUPAC3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde
SMILESCCCC(=O)CS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)c(Cl)c1
InChIInChI=1S/C31H33ClN2O5S2/c1-5-9-24(36)19-41(37,38)31-26(16-25(40-31)14-20(2)3)22-12-13-23(27(32)15-22)17-34-28(18-35)30(39-4)33-29(34)21-10-7-6-8-11-21/h6-8,10-13,15-16,18,20H,5,9,14,17,19H2,1-4H3
InChIKeyDVXOILKHIQCTDH-UHFFFAOYSA-N
MW613.20 g/mol
LogP7.14
Rot. Bonds13

About 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde

3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde (PubChem CID 167562614) has the molecular formula C31H33ClN2O5S2 and a molecular weight of 613.20 g/mol. Its IUPAC name is 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde
PubChem CID167562614
Molecular FormulaC31H33ClN2O5S2
Molecular Weight613.20 g/mol
Exact Mass612.15
IUPAC Name3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde
SMILESCCCC(=O)CS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)c(Cl)c1
InChIInChI=1S/C31H33ClN2O5S2/c1-5-9-24(36)19-41(37,38)31-26(16-25(40-31)14-20(2)3)22-12-13-23(27(32)15-22)17-34-28(18-35)30(39-4)33-29(34)21-10-7-6-8-11-21/h6-8,10-13,15-16,18,20H,5,9,14,17,19H2,1-4H3
InChIKeyDVXOILKHIQCTDH-UHFFFAOYSA-N
XLogP7.14
TPSA95.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.20
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde?
The IUPAC name of 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde (CID 167562614) is 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde.
What is the SMILES notation for 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde?
The canonical SMILES for 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde is CCCC(=O)CS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde?
The InChIKey is DVXOILKHIQCTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O5S2/c1-5-9-24(36)19-41(37,38)31-26(16-25(40-31)14-20(2)3)22-12-13-23(27(32)15-22)17-34-28(18-35)30(39-4)33-29(34)21-10-7-6-8-11-21/h6-8,10-13,15-16,18,20H,5,9,14,17,19H2,1-4H3.
What are the key properties of 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde?
3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde has a molecular weight of 613.20 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde is sourced from PubChem (CID 167562614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).