N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide

C22H22N4O4S — CID 121063056

IUPACN-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C22H22N4O4S/c1-30-18-5-2-4-17(14-18)26-22(29)25-16-9-7-15(8-10-16)20(27)23-11-12-24-21(28)19-6-3-13-31-19/h2-10,13-14H,11-12H2,1H3,(H,23,27)(H,24,28)(H2,25,26,29)
InChIKeyQBZHSHCLPMZHQC-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.56
Rot. Bonds8

About N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 121063056) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID121063056
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)c1
InChIInChI=1S/C22H22N4O4S/c1-30-18-5-2-4-17(14-18)26-22(29)25-16-9-7-15(8-10-16)20(27)23-11-12-24-21(28)19-6-3-13-31-19/h2-10,13-14H,11-12H2,1H3,(H,23,27)(H,24,28)(H2,25,26,29)
InChIKeyQBZHSHCLPMZHQC-UHFFFAOYSA-N
XLogP3.56
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-methoxyphenyl)carbamoylamino]-N-methylbenzamide
CID 17180805
N-[4-[2-(4-methoxyphenoxy)ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 8935656
N-[2-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062906
4-[(3-methoxyphenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17180581
4-[(3-methoxyphenyl)carbamoylamino]benzoic acid
CID 4286151
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996
N-[2-[[4-[2-(3,5-dimethylphenoxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063029
N-[2-[[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063035
N-[4-[[4-methoxy-2-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 2972176
N-[(2S)-3-hydroxy-1-(3-methoxyanilino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724691
1-N-[2-(dimethylamino)ethyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045806

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 121063056) is N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide is COc1cccc(NC(=O)Nc2ccc(C(=O)NCCNC(=O)c3cccs3)cc2)c1.
What is the InChIKey of N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is QBZHSHCLPMZHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-30-18-5-2-4-17(14-18)26-22(29)25-16-9-7-15(8-10-16)20(27)23-11-12-24-21(28)19-6-3-13-31-19/h2-10,13-14H,11-12H2,1H3,(H,23,27)(H,24,28)(H2,25,26,29).
What are the key properties of N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 438.51 g/mol, XLogP of 3.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 121063056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).