N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide

C21H22N4O3S — CID 135939382

IUPACN-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
SMILESCCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-11-25(13-17-23-16-10-12-29-19(16)21(28)24-17)18(26)9-6-14-4-7-15(8-5-14)20(27)22-2/h4-10,12H,3,11,13H2,1-2H3,(H,22,27)(H,23,24,28)/b9-6+
InChIKeyHQENNNAWIVBHMQ-RMKNXTFCSA-N
MW410.50 g/mol
LogP2.80
Rot. Bonds7

About N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide (PubChem CID 135939382) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
PubChem CID135939382
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide
SMILESCCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(=O)NC)cc1
InChIInChI=1S/C21H22N4O3S/c1-3-11-25(13-17-23-16-10-12-29-19(16)21(28)24-17)18(26)9-6-14-4-7-15(8-5-14)20(27)22-2/h4-10,12H,3,11,13H2,1-2H3,(H,22,27)(H,23,24,28)/b9-6+
InChIKeyHQENNNAWIVBHMQ-RMKNXTFCSA-N
XLogP2.80
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-benzyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 135687203
methyl 4-[(E)-3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-3-oxoprop-1-enyl]benzoate
CID 135962334
(E)-N-benzyl-3-(3-fluorophenyl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 166435672
(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 135887307
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 137278147
3-methylsulfonyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylbenzamide
CID 135938047
N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propyl-3-(4-sulfamoylphenyl)propanamide
CID 135955583
3-(6-methoxy-1,3-benzothiazol-2-yl)-1-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-1-propylurea
CID 154834382
N-(4-methylphenyl)-2-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]acetamide
CID 135957815
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-(4-methyl-1-oxophthalazin-2-yl)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-N-propylacetamide
CID 135857813
N-methyl-4-(methylamino)-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]butanamide
CID 135968758

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide (CID 135939382) is N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide is CCCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)/C=C/c1ccc(C(=O)NC)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide?
The InChIKey is HQENNNAWIVBHMQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-3-11-25(13-17-23-16-10-12-29-19(16)21(28)24-17)18(26)9-6-14-4-7-15(8-5-14)20(27)22-2/h4-10,12H,3,11,13H2,1-2H3,(H,22,27)(H,23,24,28)/b9-6+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide has a molecular weight of 410.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl-propylamino]prop-1-enyl]benzamide is sourced from PubChem (CID 135939382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).