methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate

C22H26N2O5S — CID 55645743

IUPACmethyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H26N2O5S/c1-13(2)10-15-12-30-21(18(15)22(27)28-3)24-19(25)14-6-4-7-16(11-14)23-20(26)17-8-5-9-29-17/h4,6-7,11-13,17H,5,8-10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJVAUALGPPJFVAN-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.10
Rot. Bonds7

About methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate

methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate (PubChem CID 55645743) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate
PubChem CID55645743
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Namemethyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(NC(=O)C2CCCO2)c1
InChIInChI=1S/C22H26N2O5S/c1-13(2)10-15-12-30-21(18(15)22(27)28-3)24-19(25)14-6-4-7-16(11-14)23-20(26)17-8-5-9-29-17/h4,6-7,11-13,17H,5,8-10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJVAUALGPPJFVAN-UHFFFAOYSA-N
XLogP4.10
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55872647
methyl 3-[2-[3-[[3-(oxolane-2-carbonylamino)benzoyl]amino]phenyl]ethynyl]benzoate
CID 46541035
N-[3-[(2-ethyl-6-methylphenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634844
methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-(2-methylpropyl)thiophene-3-carboxylate
CID 55488614
methyl 2,4-difluoro-5-[[3-(oxolane-2-carbonylamino)benzoyl]amino]benzoate
CID 42944601
ethyl 3-[[(2R)-oxolane-2-carbonyl]amino]benzoate
CID 2169884
N-[3-[(4-acetyl-1,3-thiazol-2-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42944410
N-[3-[(3-iodophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 42943923
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 46634846
(2S)-N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]oxolane-2-carboxamide
CID 7027817
N-[3-[2-(methylamino)ethylcarbamoyl]phenyl]oxolane-2-carboxamide
CID 119504077
N-[3-[(1-amino-2,4-dimethylpentan-2-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 119600142

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate (CID 55645743) is methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate is COC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(NC(=O)C2CCCO2)c1.
What is the InChIKey of methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate?
The InChIKey is JVAUALGPPJFVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-13(2)10-15-12-30-21(18(15)22(27)28-3)24-19(25)14-6-4-7-16(11-14)23-20(26)17-8-5-9-29-17/h4,6-7,11-13,17H,5,8-10H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate?
methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate has a molecular weight of 430.53 g/mol, XLogP of 4.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropyl)-2-[[3-(oxolane-2-carbonylamino)benzoyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 55645743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).