ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate

C32H33N3O7S — CID 164854909

IUPACethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESCC#Cc1sc2c(c1C)c(=O)n(-c1ccnc(C(=O)OCC)c1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC
InChIInChI=1S/C32H33N3O7S/c1-5-9-27-20(3)28-29(36)35(21-12-15-33-24(18-21)31(37)41-6-2)32(38)34(30(28)43-27)19-26(42-22-13-16-40-17-14-22)23-10-7-8-11-25(23)39-4/h7-8,10-12,15,18,22,26H,6,13-14,16-17,19H2,1-4H3/t26-/m0/s1
InChIKeyIQPYTLAFUJVREF-SANMLTNESA-N
MW603.70 g/mol
LogP4.41
Rot. Bonds9

About ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate

ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate (PubChem CID 164854909) has the molecular formula C32H33N3O7S and a molecular weight of 603.70 g/mol. Its IUPAC name is ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate
PubChem CID164854909
Molecular FormulaC32H33N3O7S
Molecular Weight603.70 g/mol
Exact Mass603.20
IUPAC Nameethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESCC#Cc1sc2c(c1C)c(=O)n(-c1ccnc(C(=O)OCC)c1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC
InChIInChI=1S/C32H33N3O7S/c1-5-9-27-20(3)28-29(36)35(21-12-15-33-24(18-21)31(37)41-6-2)32(38)34(30(28)43-27)19-26(42-22-13-16-40-17-14-22)23-10-7-8-11-25(23)39-4/h7-8,10-12,15,18,22,26H,6,13-14,16-17,19H2,1-4H3/t26-/m0/s1
InChIKeyIQPYTLAFUJVREF-SANMLTNESA-N
XLogP4.41
TPSA110.88 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate (CID 164854909) is ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate is CC#Cc1sc2c(c1C)c(=O)n(-c1ccnc(C(=O)OCC)c1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC.
What is the InChIKey of ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate?
The InChIKey is IQPYTLAFUJVREF-SANMLTNESA-N. The full InChI is InChI=1S/C32H33N3O7S/c1-5-9-27-20(3)28-29(36)35(21-12-15-33-24(18-21)31(37)41-6-2)32(38)34(30(28)43-27)19-26(42-22-13-16-40-17-14-22)23-10-7-8-11-25(23)39-4/h7-8,10-12,15,18,22,26H,6,13-14,16-17,19H2,1-4H3/t26-/m0/s1.
What are the key properties of ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate?
ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate has a molecular weight of 603.70 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxo-6-prop-1-ynylthieno[2,3-d]pyrimidin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 164854909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).