N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C20H20N4O3S — CID 136759876

IUPACN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-24(13-16-22-15-10-12-28-19(15)20(27)23-16)18(26)9-11-21-17(25)8-7-14-5-3-2-4-6-14/h2-8,10,12H,9,11,13H2,1H3,(H,21,25)(H,22,23,27)/b8-7+
InChIKeyREOIHPIINZKECW-BQYQJAHWSA-N
MW396.47 g/mol
LogP2.16
Rot. Bonds7

About N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 136759876) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID136759876
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H20N4O3S/c1-24(13-16-22-15-10-12-28-19(15)20(27)23-16)18(26)9-11-21-17(25)8-7-14-5-3-2-4-6-14/h2-8,10,12H,9,11,13H2,1H3,(H,21,25)(H,22,23,27)/b8-7+
InChIKeyREOIHPIINZKECW-BQYQJAHWSA-N
XLogP2.16
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.16
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 136759876) is N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)CCNC(=O)/C=C/c1ccccc1.
What is the InChIKey of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is REOIHPIINZKECW-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-24(13-16-22-15-10-12-28-19(15)20(27)23-16)18(26)9-11-21-17(25)8-7-14-5-3-2-4-6-14/h2-8,10,12H,9,11,13H2,1H3,(H,21,25)(H,22,23,27)/b8-7+.
What are the key properties of N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 396.47 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-3-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 136759876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).