methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate

C22H18N4O3S — CID 18450886

IUPACmethyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C22H18N4O3S/c1-29-21(27)14-3-2-4-16(11-14)26-22(28)25-15-7-5-13(6-8-15)17-12-30-18-9-10-24-20(23)19(17)18/h2-12H,1H3,(H2,23,24)(H2,25,26,28)
InChIKeyZKGBEHANXPUIFV-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate

methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate (PubChem CID 18450886) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate
PubChem CID18450886
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namemethyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1
InChIInChI=1S/C22H18N4O3S/c1-29-21(27)14-3-2-4-16(11-14)26-22(28)25-15-7-5-13(6-8-15)17-12-30-18-9-10-24-20(23)19(17)18/h2-12H,1H3,(H2,23,24)(H2,25,26,28)
InChIKeyZKGBEHANXPUIFV-UHFFFAOYSA-N
XLogP4.98
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-phenylurea
CID 18451389
1-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]-3-(4-methylphenyl)urea
CID 18451383
N-[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]acetamide
CID 18451353
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831
methyl 3-[(4-methylpyridine-2-carbonyl)amino]benzoate
CID 110861657
ethyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45139882
tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45140069
methyl 3-[[2-[(4-fluorophenyl)carbamoyl]pyridine-4-carbonyl]amino]benzoate
CID 109092752
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
methyl 3-[[4-(4-acetylanilino)pyridine-2-carbonyl]amino]benzoate
CID 109222174
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate (CID 18450886) is methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2ccc(-c3csc4ccnc(N)c34)cc2)c1.
What is the InChIKey of methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate?
The InChIKey is ZKGBEHANXPUIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-29-21(27)14-3-2-4-16(11-14)26-22(28)25-15-7-5-13(6-8-15)17-12-30-18-9-10-24-20(23)19(17)18/h2-12H,1H3,(H2,23,24)(H2,25,26,28).
What are the key properties of methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate?
methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate has a molecular weight of 418.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(4-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 18450886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).