N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide

C30H30N4O3S — CID 68678250

IUPACN-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCCN(CC)CC=Cc1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5o4)c(OC)c3)csc12
InChIInChI=1S/C30H30N4O3S/c1-4-34(5-2)14-8-10-21-17-32-29(31)27-22(18-38-28(21)27)19-12-13-23(25(15-19)36-3)33-30(35)26-16-20-9-6-7-11-24(20)37-26/h6-13,15-18H,4-5,14H2,1-3H3,(H2,31,32)(H,33,35)
InChIKeyIBAFYFKMMYLFDS-UHFFFAOYSA-N
MW526.66 g/mol
LogP6.91
Rot. Bonds9

About N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide

N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide (PubChem CID 68678250) has the molecular formula C30H30N4O3S and a molecular weight of 526.66 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
PubChem CID68678250
Molecular FormulaC30H30N4O3S
Molecular Weight526.66 g/mol
Exact Mass526.20
IUPAC NameN-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
SMILESCCN(CC)CC=Cc1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5o4)c(OC)c3)csc12
InChIInChI=1S/C30H30N4O3S/c1-4-34(5-2)14-8-10-21-17-32-29(31)27-22(18-38-28(21)27)19-12-13-23(25(15-19)36-3)33-30(35)26-16-20-9-6-7-11-24(20)37-26/h6-13,15-18H,4-5,14H2,1-3H3,(H2,31,32)(H,33,35)
InChIKeyIBAFYFKMMYLFDS-UHFFFAOYSA-N
XLogP6.91
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[4-amino-7-[(E)-3-(methanesulfonamido)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451049
N-[4-[4-amino-7-(3-amino-3-oxoprop-1-enyl)thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280449
N-[4-[4-amino-7-[(E)-3-(pyridin-2-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18450987
N-[4-[4-amino-7-[3-(2-pyridin-4-ylethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68678910
N-[4-[4-amino-7-[(E)-3-[[(2S)-2-(dimethylamino)propyl]amino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69280534
N-[4-[4-amino-7-[(E)-3-[4-(2-hydroxyethyl)piperidin-1-yl]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451006
N-[4-[4-amino-7-[3-[(5-methylpyrazin-2-yl)methylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68677815
N-[4-[4-amino-7-[3-(4-phenylpiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68677518
N-[4-[4-amino-7-[(E)-3-[2-(2-oxoimidazolidin-1-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18450980
N-[4-[4-amino-7-[3-[2-(1-methylpyrrolidin-2-yl)ethylamino]prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 68679437
N-[4-[4-amino-7-[3-[3-(methylamino)propylamino]-3-oxoprop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 69283844
N-[4-[4-amino-7-[4-(hydroxymethyl)phenyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 18451248

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide (CID 68678250) is N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide is CCN(CC)CC=Cc1cnc(N)c2c(-c3ccc(NC(=O)c4cc5ccccc5o4)c(OC)c3)csc12.
What is the InChIKey of N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
The InChIKey is IBAFYFKMMYLFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3S/c1-4-34(5-2)14-8-10-21-17-32-29(31)27-22(18-38-28(21)27)19-12-13-23(25(15-19)36-3)33-30(35)26-16-20-9-6-7-11-24(20)37-26/h6-13,15-18H,4-5,14H2,1-3H3,(H2,31,32)(H,33,35).
What are the key properties of N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide?
N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide has a molecular weight of 526.66 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[3-(diethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68678250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).