methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate

C23H21N5O3S — CID 150476831

IUPACmethyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(CN)c4)cc3)csc12
InChIInChI=1S/C23H21N5O3S/c1-31-22(29)17-11-26-21(25)19-18(12-32-20(17)19)14-5-7-15(8-6-14)27-23(30)28-16-4-2-3-13(9-16)10-24/h2-9,11-12H,10,24H2,1H3,(H2,25,26)(H2,27,28,30)
InChIKeyHSZAXOBRSKJHHM-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.43
Rot. Bonds5

About methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate

methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate (PubChem CID 150476831) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
PubChem CID150476831
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC Namemethyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(CN)c4)cc3)csc12
InChIInChI=1S/C23H21N5O3S/c1-31-22(29)17-11-26-21(25)19-18(12-32-20(17)19)14-5-7-15(8-6-14)27-23(30)28-16-4-2-3-13(9-16)10-24/h2-9,11-12H,10,24H2,1H3,(H2,25,26)(H2,27,28,30)
InChIKeyHSZAXOBRSKJHHM-UHFFFAOYSA-N
XLogP4.43
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate with MolForge

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Related Compounds

3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide
CID 174495247
3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide
CID 174495206
ethyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45139882
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-aminothieno[3,2-c]pyridin-3-yl)phenyl]carbamoylamino]benzoate
CID 18450886
3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide
CID 18450695
tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45140069
1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451214
1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 168972856
1-[3-(aminomethyl)phenyl]-3-(4-methylphenyl)urea
CID 43245991
1-[4-(4-amino-7-prop-1-ynylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 174495174
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
The IUPAC name of methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate (CID 150476831) is methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate is COC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(CN)c4)cc3)csc12.
What is the InChIKey of methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
The InChIKey is HSZAXOBRSKJHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-31-22(29)17-11-26-21(25)19-18(12-32-20(17)19)14-5-7-15(8-6-14)27-23(30)28-16-4-2-3-13(9-16)10-24/h2-9,11-12H,10,24H2,1H3,(H2,25,26)(H2,27,28,30).
What are the key properties of methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate?
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.43, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 150476831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).