3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide

C26H26N6O3S — CID 174495247

IUPAC3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESNCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C=CC(=O)NCCO)cnc(N)c34)cc2)c1
InChIInChI=1S/C26H26N6O3S/c27-13-16-2-1-3-20(12-16)32-26(35)31-19-7-4-17(5-8-19)21-15-36-24-18(14-30-25(28)23(21)24)6-9-22(34)29-10-11-33/h1-9,12,14-15,33H,10-11,13,27H2,(H2,28,30)(H,29,34)(H2,31,32,35)
InChIKeyXBJYVADSWXSFJN-UHFFFAOYSA-N
MW502.60 g/mol
LogP3.77
Rot. Bonds8

About 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide

3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide (PubChem CID 174495247) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide
PubChem CID174495247
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Name3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide
SMILESNCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C=CC(=O)NCCO)cnc(N)c34)cc2)c1
InChIInChI=1S/C26H26N6O3S/c27-13-16-2-1-3-20(12-16)32-26(35)31-19-7-4-17(5-8-19)21-15-36-24-18(14-30-25(28)23(21)24)6-9-22(34)29-10-11-33/h1-9,12,14-15,33H,10-11,13,27H2,(H2,28,30)(H,29,34)(H2,31,32,35)
InChIKeyXBJYVADSWXSFJN-UHFFFAOYSA-N
XLogP3.77
TPSA155.39 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831
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
3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide
CID 18450695
1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451114
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
(E)-3-(4-amino-3-phenylthieno[3,2-c]pyridin-7-yl)-N-methylprop-2-enamide
CID 18450643
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate
CID 18451439
1-[4-[4-amino-7-(1-ethylpyrazol-4-yl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea
CID 168972856
1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea;propanedioic acid
CID 54759634
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 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The IUPAC name of 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) is 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide.
What is the SMILES notation for 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The canonical SMILES for 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide is NCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C=CC(=O)NCCO)cnc(N)c34)cc2)c1.
What is the InChIKey of 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide?
The InChIKey is XBJYVADSWXSFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c27-13-16-2-1-3-20(12-16)32-26(35)31-19-7-4-17(5-8-19)21-15-36-24-18(14-30-25(28)23(21)24)6-9-22(34)29-10-11-33/h1-9,12,14-15,33H,10-11,13,27H2,(H2,28,30)(H,29,34)(H2,31,32,35).
What are the key properties of 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide?
3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide has a molecular weight of 502.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-(2-hydroxyethyl)prop-2-enamide is sourced from PubChem (CID 174495247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).