methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate

C21H20N4O5S — CID 17175803

IUPACmethyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C21H20N4O5S/c1-30-20(29)15-4-2-3-14(11-15)18(27)23-21(31)25-24-19(28)13-7-9-16(10-8-13)22-17(26)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,22,26)(H,24,28)(H2,23,25,27,31)
InChIKeyVQCAOMFTZMQCOM-UHFFFAOYSA-N
MW440.48 g/mol
LogP1.77
Rot. Bonds5

About methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate

methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (PubChem CID 17175803) has the molecular formula C21H20N4O5S and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
PubChem CID17175803
Molecular FormulaC21H20N4O5S
Molecular Weight440.48 g/mol
Exact Mass440.12
IUPAC Namemethyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1
InChIInChI=1S/C21H20N4O5S/c1-30-20(29)15-4-2-3-14(11-15)18(27)23-21(31)25-24-19(28)13-7-9-16(10-8-13)22-17(26)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,22,26)(H,24,28)(H2,23,25,27,31)
InChIKeyVQCAOMFTZMQCOM-UHFFFAOYSA-N
XLogP1.77
TPSA125.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178727
3-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150232
3-butan-2-yloxy-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17150233
3-bromo-N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-4-methoxybenzamide
CID 4502168
methyl 4-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamoyl]benzoate
CID 17178384
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-3-(2-ethoxyethoxy)benzamide
CID 17140065
2-chloro-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 3542789
methyl 3-[[(4-acetamidobenzoyl)amino]carbamoyl]benzoate
CID 17175396
4-butan-2-yloxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 17141739
3-bromo-4-butoxy-N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]benzamide
CID 4956224
N-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioyl]-4-hexoxybenzamide
CID 4934640
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate (CID 17175803) is methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)C3CC3)cc2)c1.
What is the InChIKey of methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
The InChIKey is VQCAOMFTZMQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O5S/c1-30-20(29)15-4-2-3-14(11-15)18(27)23-21(31)25-24-19(28)13-7-9-16(10-8-13)22-17(26)12-5-6-12/h2-4,7-12H,5-6H2,1H3,(H,22,26)(H,24,28)(H2,23,25,27,31).
What are the key properties of methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate?
methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate has a molecular weight of 440.48 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate is sourced from PubChem (CID 17175803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).