N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C30H29N5O5S — CID 69280260

About N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69280260) has the molecular formula C30H29N5O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• PubChem CID: 69280260
• Molecular Formula: C30H29N5O5S
• Molecular Weight: 571.66 g/mol
• Exact Mass: 571.19
• IUPAC Name: N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
• SMILES: COc1cc(-c2csc3c(C=CC(=O)NCC(O)CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
• InChI: InChI=1S/C30H29N5O5S/c1-35-23-6-4-3-5-18(23)11-24(35)30(39)34-22-9-7-17(12-25(22)40-2)21-16-41-28-19(13-33-29(31)27(21)28)8-10-26(38)32-14-20(37)15-36/h3-13,16,20,36-37H,14-15H2,1-2H3,(H2,31,33)(H,32,38)(H,34,39)
• InChIKey: FNYNQBQRIIXCOH-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 151.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.66
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 69280260) is N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-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-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CC(=O)NCC(O)CO)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.

What is the InChIKey of N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?

The InChIKey is FNYNQBQRIIXCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O5S/c1-35-23-6-4-3-5-18(23)11-24(35)30(39)34-22-9-7-17(12-25(22)40-2)21-16-41-28-19(13-33-29(31)27(21)28)8-10-26(38)32-14-20(37)15-36/h3-13,16,20,36-37H,14-15H2,1-2H3,(H2,31,33)(H,32,38)(H,34,39).

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

N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 571.66 g/mol, XLogP of 3.78, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[3-(2,3-dihydroxypropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69280260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).