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

C33H34N6O3S — CID 68678816

IUPACN-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(C=CC(=O)NCC4CCCNC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C33H34N6O3S/c1-39-26-8-4-3-7-22(26)14-27(39)33(41)38-25-11-9-21(15-28(25)42-2)24-19-43-31-23(18-37-32(34)30(24)31)10-12-29(40)36-17-20-6-5-13-35-16-20/h3-4,7-12,14-15,18-20,35H,5-6,13,16-17H2,1-2H3,(H2,34,37)(H,36,40)(H,38,41)
InChIKeyAVFRFYWERKTQAZ-UHFFFAOYSA-N
MW594.74 g/mol
LogP5.43
Rot. Bonds8

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

N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (PubChem CID 68678816) has the molecular formula C33H34N6O3S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-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-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
PubChem CID68678816
Molecular FormulaC33H34N6O3S
Molecular Weight594.74 g/mol
Exact Mass594.24
IUPAC NameN-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2csc3c(C=CC(=O)NCC4CCCNC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIInChI=1S/C33H34N6O3S/c1-39-26-8-4-3-7-22(26)14-27(39)33(41)38-25-11-9-21(15-28(25)42-2)24-19-43-31-23(18-37-32(34)30(24)31)10-12-29(40)36-17-20-6-5-13-35-16-20/h3-4,7-12,14-15,18-20,35H,5-6,13,16-17H2,1-2H3,(H2,34,37)(H,36,40)(H,38,41)
InChIKeyAVFRFYWERKTQAZ-UHFFFAOYSA-N
XLogP5.43
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-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-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide (CID 68678816) is N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-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-[3-oxo-3-(piperidin-3-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-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is COc1cc(-c2csc3c(C=CC(=O)NCC4CCCNC4)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C.
What is the InChIKey of N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
The InChIKey is AVFRFYWERKTQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O3S/c1-39-26-8-4-3-7-22(26)14-27(39)33(41)38-25-11-9-21(15-28(25)42-2)24-19-43-31-23(18-37-32(34)30(24)31)10-12-29(40)36-17-20-6-5-13-35-16-20/h3-4,7-12,14-15,18-20,35H,5-6,13,16-17H2,1-2H3,(H2,34,37)(H,36,40)(H,38,41).
What are the key properties of N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide?
N-[4-[4-amino-7-[3-oxo-3-(piperidin-3-ylmethylamino)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 5.43, 8 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-[3-oxo-3-(piperidin-3-ylmethylamino)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 68678816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).