1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide

C32H37N3O7S — CID 137435737

IUPAC1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C2(C(N)=O)CC2)c(=O)c2c(C)c(/C3=C/CCC/C=C\O3)sc21)OC1CCOCC1
InChIInChI=1S/C32H37N3O7S/c1-20-26-28(36)35(32(14-15-32)30(33)37)31(38)34(29(26)43-27(20)24-11-5-3-4-8-16-41-24)19-25(42-21-12-17-40-18-13-21)22-9-6-7-10-23(22)39-2/h6-11,16,21,25H,3-5,12-15,17-19H2,1-2H3,(H2,33,37)/b16-8-,24-11-/t25-/m0/s1
InChIKeyHZMDJKBRXNOFPU-SEEXIIHRSA-N
MW607.73 g/mol
LogP4.51
Rot. Bonds9

About 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide

1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 137435737) has the molecular formula C32H37N3O7S and a molecular weight of 607.73 g/mol. Its IUPAC name is 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide
PubChem CID137435737
Molecular FormulaC32H37N3O7S
Molecular Weight607.73 g/mol
Exact Mass607.24
IUPAC Name1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide
SMILESCOc1ccccc1[C@H](Cn1c(=O)n(C2(C(N)=O)CC2)c(=O)c2c(C)c(/C3=C/CCC/C=C\O3)sc21)OC1CCOCC1
InChIInChI=1S/C32H37N3O7S/c1-20-26-28(36)35(32(14-15-32)30(33)37)31(38)34(29(26)43-27(20)24-11-5-3-4-8-16-41-24)19-25(42-21-12-17-40-18-13-21)22-9-6-7-10-23(22)39-2/h6-11,16,21,25H,3-5,12-15,17-19H2,1-2H3,(H2,33,37)/b16-8-,24-11-/t25-/m0/s1
InChIKeyHZMDJKBRXNOFPU-SEEXIIHRSA-N
XLogP4.51
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.73
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide (CID 137435737) is 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide is COc1ccccc1[C@H](Cn1c(=O)n(C2(C(N)=O)CC2)c(=O)c2c(C)c(/C3=C/CCC/C=C\O3)sc21)OC1CCOCC1.
What is the InChIKey of 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide?
The InChIKey is HZMDJKBRXNOFPU-SEEXIIHRSA-N. The full InChI is InChI=1S/C32H37N3O7S/c1-20-26-28(36)35(32(14-15-32)30(33)37)31(38)34(29(26)43-27(20)24-11-5-3-4-8-16-41-24)19-25(42-21-12-17-40-18-13-21)22-9-6-7-10-23(22)39-2/h6-11,16,21,25H,3-5,12-15,17-19H2,1-2H3,(H2,33,37)/b16-8-,24-11-/t25-/m0/s1.
What are the key properties of 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide?
1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 607.73 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2E,7Z)-5,6-dihydro-4H-oxocin-2-yl]-1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 137435737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).