methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate

C22H18N4O3S — CID 102491525

IUPACmethyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(-c3ccccc3NC(=O)Nc3ccccc3)cnc2c1N
InChIInChI=1S/C22H18N4O3S/c1-29-21(27)20-18(23)19-17(30-20)11-13(12-24-19)15-9-5-6-10-16(15)26-22(28)25-14-7-3-2-4-8-14/h2-12H,23H2,1H3,(H2,25,26,28)
InChIKeyKXKJMROZNKHPEV-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.98
Rot. Bonds4

About methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate

methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate (PubChem CID 102491525) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate
PubChem CID102491525
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namemethyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2cc(-c3ccccc3NC(=O)Nc3ccccc3)cnc2c1N
InChIInChI=1S/C22H18N4O3S/c1-29-21(27)20-18(23)19-17(30-20)11-13(12-24-19)15-9-5-6-10-16(15)26-22(28)25-14-7-3-2-4-8-14/h2-12H,23H2,1H3,(H2,25,26,28)
InChIKeyKXKJMROZNKHPEV-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

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Related Compounds

methyl 3-amino-6-(4-methoxyanilino)thieno[3,2-b]pyridine-2-carboxylate
CID 50906649
methyl 3-amino-6-(pyrimidin-2-ylamino)thieno[3,2-b]pyridine-2-carboxylate
CID 50907063
1-[2-(1-methylpyrazol-4-yl)phenyl]-3-phenylurea
CID 5111829
methyl 7-amino-2-phenylthieno[2,3-b]pyrazine-6-carboxylate
CID 10684536
1-(2-hydroxy-3-phenylphenyl)-3-(4-methoxyphenyl)urea
CID 21184692
methyl 5-tert-butyl-1-methyl-3-(phenylcarbamoylamino)pyrrole-2-carboxylate
CID 10268386
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
methyl 5-[(4-ethylphenyl)carbamoylamino]-3-methoxy-1-benzothiophene-2-carboxylate
CID 53106873
N-[2-(phenylcarbamoylamino)phenyl]acetamide
CID 113093680
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286
methyl 4-[[5-[(4-methoxycarbonylphenyl)carbamoylamino]-2,6-dimethyl-3-pyridinyl]carbamoylamino]benzoate
CID 23605079
methyl 4-chloro-3-(phenylcarbamoylamino)benzoate
CID 110423296

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate (CID 102491525) is methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate is COC(=O)c1sc2cc(-c3ccccc3NC(=O)Nc3ccccc3)cnc2c1N.
What is the InChIKey of methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate?
The InChIKey is KXKJMROZNKHPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-29-21(27)20-18(23)19-17(30-20)11-13(12-24-19)15-9-5-6-10-16(15)26-22(28)25-14-7-3-2-4-8-14/h2-12H,23H2,1H3,(H2,25,26,28).
What are the key properties of methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate?
methyl 3-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate 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-amino-6-[2-(phenylcarbamoylamino)phenyl]thieno[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 102491525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).