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

C29H25N7O2S — CID 174495206

IUPAC3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide
SMILESNCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C=CC(=O)Nc5cccnc5)cnc(N)c34)cc2)c1
InChIInChI=1S/C29H25N7O2S/c30-14-18-3-1-4-22(13-18)36-29(38)35-21-9-6-19(7-10-21)24-17-39-27-20(15-33-28(31)26(24)27)8-11-25(37)34-23-5-2-12-32-16-23/h1-13,15-17H,14,30H2,(H2,31,33)(H,34,37)(H2,35,36,38)
InChIKeyWPYRFEXMNRBHMB-UHFFFAOYSA-N
MW535.63 g/mol
LogP5.70
Rot. Bonds7

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

3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide (PubChem CID 174495206) has the molecular formula C29H25N7O2S and a molecular weight of 535.63 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide
PubChem CID174495206
Molecular FormulaC29H25N7O2S
Molecular Weight535.63 g/mol
Exact Mass535.18
IUPAC Name3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide
SMILESNCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C=CC(=O)Nc5cccnc5)cnc(N)c34)cc2)c1
InChIInChI=1S/C29H25N7O2S/c30-14-18-3-1-4-22(13-18)36-29(38)35-21-9-6-19(7-10-21)24-17-39-27-20(15-33-28(31)26(24)27)8-11-25(37)34-23-5-2-12-32-16-23/h1-13,15-17H,14,30H2,(H2,31,33)(H,34,37)(H2,35,36,38)
InChIKeyWPYRFEXMNRBHMB-UHFFFAOYSA-N
XLogP5.70
TPSA148.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.63
LogP ≤ 55.70
H-Bond Donors ≤ 55
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-(2-hydroxyethyl)prop-2-enamide
CID 174495247
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
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-[3-(4-amino-7-pyridin-3-ylthieno[3,2-c]pyridin-3-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 59823462
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-(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
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-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
1-[4-[4-amino-7-[3-(diethylamino)propyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451166

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-pyridin-3-ylprop-2-enamide?
The IUPAC name of 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) is 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-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-pyridin-3-ylprop-2-enamide?
The canonical SMILES for 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide is NCc1cccc(NC(=O)Nc2ccc(-c3csc4c(C=CC(=O)Nc5cccnc5)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-pyridin-3-ylprop-2-enamide?
The InChIKey is WPYRFEXMNRBHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N7O2S/c30-14-18-3-1-4-22(13-18)36-29(38)35-21-9-6-19(7-10-21)24-17-39-27-20(15-33-28(31)26(24)27)8-11-25(37)34-23-5-2-12-32-16-23/h1-13,15-17H,14,30H2,(H2,31,33)(H,34,37)(H2,35,36,38).
What are the key properties of 3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide?
3-[4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-pyridin-3-ylprop-2-enamide has a molecular weight of 535.63 g/mol, XLogP of 5.70, 7 rotatable bonds, 5 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-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 174495206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).