N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

About N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69280261) has the molecular formula C33H34N6O3S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name	N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID	69280261
Molecular Formula	C33H34N6O3S
Molecular Weight	594.74 g/mol
Exact Mass	594.24
IUPAC Name	N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILES	COc1cc(-c2csc3c(/C=C/C(=O)NCCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChI	InChI=1S/C33H34N6O3S/c1-38-26-8-4-3-7-22(26)17-27(38)33(41)37-25-11-9-21(18-28(25)42-2)24-20-43-31-23(19-36-32(34)30(24)31)10-12-29(40)35-13-16-39-14-5-6-15-39/h3-4,7-12,17-20H,5-6,13-16H2,1-2H3,(H2,34,36)(H,35,40)(H,37,41)/b12-10+
InChIKey	YRRDTLBKGNYOKI-ZRDIBKRKSA-N
XLogP	5.52
TPSA	114.51 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 69280261) is N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/C(=O)NCCN4CCCC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is YRRDTLBKGNYOKI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C33H34N6O3S/c1-38-26-8-4-3-7-22(26)17-27(38)33(41)37-25-11-9-21(18-28(25)42-2)24-20-43-31-23(19-36-32(34)30(24)31)10-12-29(40)35-13-16-39-14-5-6-15-39/h3-4,7-12,17-20H,5-6,13-16H2,1-2H3,(H2,34,36)(H,35,40)(H,37,41)/b12-10+.

What are the key properties of N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[(E)-3-oxo-3-(2-pyrrolidin-1-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69280261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).