tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate

C28H28N4O3S — CID 45140069

IUPACtert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(/C=C/C(=O)OC(C)(C)C)cnc(N)c34)cc2)c1
InChIInChI=1S/C28H28N4O3S/c1-17-6-5-7-21(14-17)32-27(34)31-20-11-8-18(9-12-20)22-16-36-25-19(15-30-26(29)24(22)25)10-13-23(33)35-28(2,3)4/h5-16H,1-4H3,(H2,29,30)(H2,31,32,34)/b13-10+
InChIKeyMZMZXZAQTWIIOO-JLHYYAGUSA-N
MW500.62 g/mol
LogP6.85
Rot. Bonds5

About tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate

tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate (PubChem CID 45140069) has the molecular formula C28H28N4O3S and a molecular weight of 500.62 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
PubChem CID45140069
Molecular FormulaC28H28N4O3S
Molecular Weight500.62 g/mol
Exact Mass500.19
IUPAC Nametert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
SMILESCc1cccc(NC(=O)Nc2ccc(-c3csc4c(/C=C/C(=O)OC(C)(C)C)cnc(N)c34)cc2)c1
InChIInChI=1S/C28H28N4O3S/c1-17-6-5-7-21(14-17)32-27(34)31-20-11-8-18(9-12-20)22-16-36-25-19(15-30-26(29)24(22)25)10-13-23(33)35-28(2,3)4/h5-16H,1-4H3,(H2,29,30)(H2,31,32,34)/b13-10+
InChIKeyMZMZXZAQTWIIOO-JLHYYAGUSA-N
XLogP6.85
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 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-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
CID 18451440
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
tert-butyl (E)-3-(4-amino-3-bromothieno[3,2-c]pyridin-7-yl)prop-2-enoate
CID 18451450
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
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
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-(diethylamino)propyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451166
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate (CID 45140069) is tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(/C=C/C(=O)OC(C)(C)C)cnc(N)c34)cc2)c1.
What is the InChIKey of tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate?
The InChIKey is MZMZXZAQTWIIOO-JLHYYAGUSA-N. The full InChI is InChI=1S/C28H28N4O3S/c1-17-6-5-7-21(14-17)32-27(34)31-20-11-8-18(9-12-20)22-16-36-25-19(15-30-26(29)24(22)25)10-13-23(33)35-28(2,3)4/h5-16H,1-4H3,(H2,29,30)(H2,31,32,34)/b13-10+.
What are the key properties of tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate?
tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate has a molecular weight of 500.62 g/mol, XLogP of 6.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate is sourced from PubChem (CID 45140069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).