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

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

tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate (PubChem CID 18451439) has the molecular formula C29H29N5O3S and a molecular weight of 527.65 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]carbamate.

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]carbamate
PubChem CID	18451439
Molecular Formula	C29H29N5O3S
Molecular Weight	527.65 g/mol
Exact Mass	527.20
IUPAC Name	tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate
SMILES	Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNC(=O)OC(C)(C)C)cnc(N)c34)cc2)c1
InChI	InChI=1S/C29H29N5O3S/c1-18-7-5-9-22(15-18)34-27(35)33-21-12-10-19(11-13-21)23-17-38-25-20(16-32-26(30)24(23)25)8-6-14-31-28(36)37-29(2,3)4/h5,7,9-13,15-17H,14H2,1-4H3,(H2,30,32)(H,31,36)(H2,33,34,35)
InChIKey	TWQKRPAETOVUKT-UHFFFAOYSA-N
XLogP	6.37
TPSA	118.37 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

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]carbamate?

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]carbamate (CID 18451439) is tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate.

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]carbamate?

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]carbamate is Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNC(=O)OC(C)(C)C)cnc(N)c34)cc2)c1.

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]carbamate?

The InChIKey is TWQKRPAETOVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S/c1-18-7-5-9-22(15-18)34-27(35)33-21-12-10-19(11-13-21)23-17-38-25-20(16-32-26(30)24(23)25)8-6-14-31-28(36)37-29(2,3)4/h5,7,9-13,15-17H,14H2,1-4H3,(H2,30,32)(H,31,36)(H2,33,34,35).

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]carbamate?

tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate has a molecular weight of 527.65 g/mol, XLogP of 6.37, 4 rotatable bonds, 4 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]carbamate is sourced from PubChem (CID 18451439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).