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

C25H28N4O4S — CID 66966476

IUPAC3-[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
SMILESCOC(CN1Cc2cc(C=CC(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O)OC
InChIInChI=1S/C25H28N4O4S/c1-16-19-7-5-6-8-20(19)34-21(16)14-28(2)22(30)10-9-17-11-18-13-29(15-23(32-3)33-4)25(31)27-24(18)26-12-17/h5-12,23H,13-15H2,1-4H3,(H,26,27,31)
InChIKeyWMQZADDSXGKUAE-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.24
Rot. Bonds8

About 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

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 (PubChem CID 66966476) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID66966476
Molecular FormulaC25H28N4O4S
Molecular Weight480.59 g/mol
Exact Mass480.18
IUPAC Name3-[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
SMILESCOC(CN1Cc2cc(C=CC(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O)OC
InChIInChI=1S/C25H28N4O4S/c1-16-19-7-5-6-8-20(19)34-21(16)14-28(2)22(30)10-9-17-11-18-13-29(15-23(32-3)33-4)25(31)27-24(18)26-12-17/h5-12,23H,13-15H2,1-4H3,(H,26,27,31)
InChIKeyWMQZADDSXGKUAE-UHFFFAOYSA-N
XLogP4.24
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
[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
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-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 10366829
(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
2-[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-3-yl]ethylcarbamic acid
CID 139490500
(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
N-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66967387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(CN1Cc2cc(C=CC(=O)N(C)Cc3sc4ccccc4c3C)cnc2NC1=O)OC.
What is the InChIKey of 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?
The InChIKey is WMQZADDSXGKUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-16-19-7-5-6-8-20(19)34-21(16)14-28(2)22(30)10-9-17-11-18-13-29(15-23(32-3)33-4)25(31)27-24(18)26-12-17/h5-12,23H,13-15H2,1-4H3,(H,26,27,31).
What are the key properties of 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?
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 has a molecular weight of 480.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66966476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).