N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide

C35H31N7O2S — CID 68678346

IUPACN-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CNCc4cccc5[nH]cnc45)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C35H31N7O2S/c1-42-28-11-4-3-7-22(28)15-29(42)35(43)41-26-13-12-21(16-30(26)44-2)25-19-45-33-24(18-38-34(36)31(25)33)9-6-14-37-17-23-8-5-10-27-32(23)40-20-39-27/h3-13,15-16,18-20,37H,14,17H2,1-2H3,(H2,36,38)(H,39,40)(H,41,43)/b9-6+
InChIKeyTXTJOUGKUWTXIP-RMKNXTFCSA-N
MW613.75 g/mol
LogP6.98
Rot. Bonds9

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

N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68678346) has the molecular formula C35H31N7O2S and a molecular weight of 613.75 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID68678346
Molecular FormulaC35H31N7O2S
Molecular Weight613.75 g/mol
Exact Mass613.23
IUPAC NameN-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/CNCc4cccc5[nH]cnc45)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C35H31N7O2S/c1-42-28-11-4-3-7-22(28)15-29(42)35(43)41-26-13-12-21(16-30(26)44-2)25-19-45-33-24(18-38-34(36)31(25)33)9-6-14-37-17-23-8-5-10-27-32(23)40-20-39-27/h3-13,15-16,18-20,37H,14,17H2,1-2H3,(H2,36,38)(H,39,40)(H,41,43)/b9-6+
InChIKeyTXTJOUGKUWTXIP-RMKNXTFCSA-N
XLogP6.98
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.75
LogP ≤ 56.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)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-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68678346) is N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)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-(1H-benzimidazol-4-ylmethylamino)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-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/CNCc4cccc5[nH]cnc45)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is TXTJOUGKUWTXIP-RMKNXTFCSA-N. The full InChI is InChI=1S/C35H31N7O2S/c1-42-28-11-4-3-7-22(28)15-29(42)35(43)41-26-13-12-21(16-30(26)44-2)25-19-45-33-24(18-38-34(36)31(25)33)9-6-14-37-17-23-8-5-10-27-32(23)40-20-39-27/h3-13,15-16,18-20,37H,14,17H2,1-2H3,(H2,36,38)(H,39,40)(H,41,43)/b9-6+.
What are the key properties of N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 613.75 g/mol, XLogP of 6.98, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(E)-3-(1H-benzimidazol-4-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68678346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).