[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate

C23H22N4O4S — CID 150196393

IUPAC[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate
SMILESCC(=O)ON1Cc2cc(/C=C/C(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O
InChIInChI=1S/C23H22N4O4S/c1-14-18-6-4-5-7-19(18)32-20(14)13-26(3)21(29)9-8-16-10-17-12-27(31-15(2)28)23(30)25-22(17)24-11-16/h4-11H,12-13H2,1-3H3,(H,24,25,30)/b9-8+
InChIKeyFONUQZOPZKJWLB-CMDGGOBGSA-N
MW450.52 g/mol
LogP4.10
Rot. Bonds5

About [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate

[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate (PubChem CID 150196393) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate.

Molecular Properties

Compound Name[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate
PubChem CID150196393
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Name[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate
SMILESCC(=O)ON1Cc2cc(/C=C/C(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O
InChIInChI=1S/C23H22N4O4S/c1-14-18-6-4-5-7-19(18)32-20(14)13-26(3)21(29)9-8-16-10-17-12-27(31-15(2)28)23(30)25-22(17)24-11-16/h4-11H,12-13H2,1-3H3,(H,24,25,30)/b9-8+
InChIKeyFONUQZOPZKJWLB-CMDGGOBGSA-N
XLogP4.10
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate with MolForge

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Related Compounds

(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10366829
3-[3-(2,2-dimethoxyethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 66966476
ethyl 3-[6-[3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]propanoate
CID 66967019
N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66966917
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide
CID 23658252
3-(3,3-dimethyl-2-oxo-4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 66966920
(E)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-(1'-methyl-7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-piperidine]-3-yl)prop-2-enamide;hydrochloride
CID 162335209
3-(7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 165369556
N-methyl-N-[2-(3-methyl-1-benzothiophen-2-yl)ethyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 69183931
(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(4-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-[(7-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-methylprop-2-enamide;(E)-3-[(7S)-7-amino-8-oxo-5,6,7,9-tetrahydropyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]prop-2-enamide
CID 156500221
(E)-N-methyl-N-[(2-methyl-1H-indol-3-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 59277609
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887

Frequently Asked Questions

What is the IUPAC name of [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate?
The IUPAC name of [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate (CID 150196393) is [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate.
What is the SMILES notation for [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate?
The canonical SMILES for [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate is CC(=O)ON1Cc2cc(/C=C/C(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O.
What is the InChIKey of [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate?
The InChIKey is FONUQZOPZKJWLB-CMDGGOBGSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-14-18-6-4-5-7-19(18)32-20(14)13-26(3)21(29)9-8-16-10-17-12-27(31-15(2)28)23(30)25-22(17)24-11-16/h4-11H,12-13H2,1-3H3,(H,24,25,30)/b9-8+.
What are the key properties of [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate?
[6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate has a molecular weight of 450.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(E)-3-[methyl-[(3-methyl-1-benzothiophen-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl] acetate is sourced from PubChem (CID 150196393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).