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

C31H33N5O3S — CID 18451440

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

tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate (PubChem CID 18451440) has the molecular formula C31H33N5O3S and a molecular weight of 555.70 g/mol. Its IUPAC name is tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
• PubChem CID: 18451440
• Molecular Formula: C31H33N5O3S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.23
• IUPAC Name: tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
• SMILES: CCN(CC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H33N5O3S/c1-6-36(30(38)39-31(3,4)5)16-8-10-22-18-33-28(32)26-25(19-40-27(22)26)21-12-14-23(15-13-21)34-29(37)35-24-11-7-9-20(2)17-24/h7,9,11-15,17-19H,6,16H2,1-5H3,(H2,32,33)(H2,34,35,37)
• InChIKey: POJZPCHBVDHZMV-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate?

The IUPAC name of 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) is tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate.

What is the SMILES notation for tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate?

The canonical SMILES for tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate is CCN(CC#Cc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate?

The InChIKey is POJZPCHBVDHZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3S/c1-6-36(30(38)39-31(3,4)5)16-8-10-22-18-33-28(32)26-25(19-40-27(22)26)21-12-14-23(15-13-21)34-29(37)35-24-11-7-9-20(2)17-24/h7,9,11-15,17-19H,6,16H2,1-5H3,(H2,32,33)(H2,34,35,37).

What are the key properties of tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate?

tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate has a molecular weight of 555.70 g/mol, XLogP of 7.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate is sourced from PubChem (CID 18451440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).