(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide

C20H21N3O4S — CID 137278147

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-4-27-15-7-5-13(11-16(15)26-3)6-8-18(24)23(2)12-17-21-14-9-10-28-19(14)20(25)22-17/h5-11H,4,12H2,1-3H3,(H,21,22,25)/b8-6+
InChIKeyIORIZQKACQUWAU-SOFGYWHQSA-N
MW399.47 g/mol
LogP3.06
Rot. Bonds7

About (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide (PubChem CID 137278147) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
PubChem CID137278147
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C20H21N3O4S/c1-4-27-15-7-5-13(11-16(15)26-3)6-8-18(24)23(2)12-17-21-14-9-10-28-19(14)20(25)22-17/h5-11H,4,12H2,1-3H3,(H,21,22,25)/b8-6+
InChIKeyIORIZQKACQUWAU-SOFGYWHQSA-N
XLogP3.06
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide
CID 135887307
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 135787520
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 76856794
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
3-(3-hydroxy-4-methoxyphenyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)prop-2-enamide
CID 127265721
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(3-ethoxy-4-methoxyphenyl)-N-methylprop-2-enamide
CID 9392392
4-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]naphthalene-1-carboxamide
CID 135926948
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 8960830
2-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
CID 136967428
3-chloro-5-methoxy-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]-4-propan-2-yloxybenzamide
CID 135857885
2-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135852950
4-[[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966743

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The IUPAC name of (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) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)N(C)Cc2nc3ccsc3c(=O)[nH]2)cc1OC.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
The InChIKey is IORIZQKACQUWAU-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-4-27-15-7-5-13(11-16(15)26-3)6-8-18(24)23(2)12-17-21-14-9-10-28-19(14)20(25)22-17/h5-11H,4,12H2,1-3H3,(H,21,22,25)/b8-6+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide?
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 137278147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).