butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate

C31H35N3O6S2 — CID 18462765

IUPACbutyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate
SMILESCCCCOC(=O)S(=O)(=O)Nc1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1
InChIInChI=1S/C31H35N3O6S2/c1-5-6-16-40-31(36)42(37,38)33-30-26(18-25(41-30)17-21(2)3)23-14-12-22(13-15-23)19-34-27(20-35)29(39-4)32-28(34)24-10-8-7-9-11-24/h7-15,18,20-21,33H,5-6,16-17,19H2,1-4H3
InChIKeySVMIDPHYKRLNTL-UHFFFAOYSA-N
MW609.77 g/mol
LogP7.02
Rot. Bonds13

About butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate

butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate (PubChem CID 18462765) has the molecular formula C31H35N3O6S2 and a molecular weight of 609.77 g/mol. Its IUPAC name is butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate.

Molecular Properties

Compound Namebutyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate
PubChem CID18462765
Molecular FormulaC31H35N3O6S2
Molecular Weight609.77 g/mol
Exact Mass609.20
IUPAC Namebutyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate
SMILESCCCCOC(=O)S(=O)(=O)Nc1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1
InChIInChI=1S/C31H35N3O6S2/c1-5-6-16-40-31(36)42(37,38)33-30-26(18-25(41-30)17-21(2)3)23-14-12-22(13-15-23)19-34-27(20-35)29(39-4)32-28(34)24-10-8-7-9-11-24/h7-15,18,20-21,33H,5-6,16-17,19H2,1-4H3
InChIKeySVMIDPHYKRLNTL-UHFFFAOYSA-N
XLogP7.02
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.77
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-[[3-[4-[(4-formyl-5-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoyl]formamide
CID 87350821
3-[[2-chloro-4-[5-(2-methylpropyl)-2-(2-oxopentylsulfonyl)thiophen-3-yl]phenyl]methyl]-5-methoxy-2-phenylimidazole-4-carbaldehyde
CID 167562614
5-methoxy-3-[[4-[2-(2-oxobutylsulfonyl)-5-propylthiophen-3-yl]phenyl]methyl]-2-phenylimidazole-4-carbaldehyde
CID 167583789
butyl N-[3-[4-[[6-[benzoyl(ethyl)amino]-4-oxo-2-propylquinazolin-3-yl]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11216369
butyl N-[5-(2-methylpropyl)-3-[4-[(4-oxopiperidin-1-yl)methyl]phenyl]thiophen-2-yl]sulfonylcarbamate
CID 46907082
butyl N-[3-[4-[[methoxy(methyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11213529
3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 162331672
(2S)-2-[benzoyl-[[4-[2-(butoxycarbonylsulfamoyl)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methyl]amino]-3-methylbutanoic acid
CID 10282750
butyl N-[3-[4-[[acetyl(ethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11409313
2-[[4-[2-(ethylcarbamoylsulfonylamino)-5-(2-methylpropyl)thiophen-3-yl]phenyl]methylamino]-3-oxo-2-propan-2-ylhexanedioic acid
CID 91120885
3-benzyl-5-chloro-2-(3-methoxyphenyl)imidazole-4-carbaldehyde
CID 15099328
N'-[2-[4-[(4-chloro-5-formyl-2-phenylimidazol-1-yl)methyl]phenyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 86757706

Frequently Asked Questions

What is the IUPAC name of butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate?
The IUPAC name of butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate (CID 18462765) is butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate.
What is the SMILES notation for butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate?
The canonical SMILES for butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate is CCCCOC(=O)S(=O)(=O)Nc1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1.
What is the InChIKey of butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate?
The InChIKey is SVMIDPHYKRLNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S2/c1-5-6-16-40-31(36)42(37,38)33-30-26(18-25(41-30)17-21(2)3)23-14-12-22(13-15-23)19-34-27(20-35)29(39-4)32-28(34)24-10-8-7-9-11-24/h7-15,18,20-21,33H,5-6,16-17,19H2,1-4H3.
What are the key properties of butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate?
butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate has a molecular weight of 609.77 g/mol, XLogP of 7.02, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [3-[4-[(5-formyl-4-methoxy-2-phenylimidazol-1-yl)methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfamoylformate is sourced from PubChem (CID 18462765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).