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

C33H31N7O3S — CID 69283872

IUPACN-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/C(=O)NCCCn4ccnc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C33H31N7O3S/c1-39-26-7-4-3-6-22(26)16-27(39)33(42)38-25-10-8-21(17-28(25)43-2)24-19-44-31-23(18-37-32(34)30(24)31)9-11-29(41)36-12-5-14-40-15-13-35-20-40/h3-4,6-11,13,15-20H,5,12,14H2,1-2H3,(H2,34,37)(H,36,41)(H,38,42)/b11-9+
InChIKeyWTTOERYDEZXNSQ-PKNBQFBNSA-N
MW605.72 g/mol
LogP5.71
Rot. Bonds10

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

N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 69283872) has the molecular formula C33H31N7O3S and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-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-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID69283872
Molecular FormulaC33H31N7O3S
Molecular Weight605.72 g/mol
Exact Mass605.22
IUPAC NameN-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(/C=C/C(=O)NCCCn4ccnc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C33H31N7O3S/c1-39-26-7-4-3-6-22(26)16-27(39)33(42)38-25-10-8-21(17-28(25)43-2)24-19-44-31-23(18-37-32(34)30(24)31)9-11-29(41)36-12-5-14-40-15-13-35-20-40/h3-4,6-11,13,15-20H,5,12,14H2,1-2H3,(H2,34,37)(H,36,41)(H,38,42)/b11-9+
InChIKeyWTTOERYDEZXNSQ-PKNBQFBNSA-N
XLogP5.71
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.72
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-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-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 69283872) is N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-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-[(E)-3-(3-imidazol-1-ylpropylamino)-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-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(/C=C/C(=O)NCCCn4ccnc4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is WTTOERYDEZXNSQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C33H31N7O3S/c1-39-26-7-4-3-6-22(26)16-27(39)33(42)38-25-10-8-21(17-28(25)43-2)24-19-44-31-23(18-37-32(34)30(24)31)9-11-29(41)36-12-5-14-40-15-13-35-20-40/h3-4,6-11,13,15-20H,5,12,14H2,1-2H3,(H2,34,37)(H,36,41)(H,38,42)/b11-9+.
What are the key properties of N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide has a molecular weight of 605.72 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[(E)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 69283872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).