tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

C21H30N4O5S — CID 134322299

IUPACtert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
SMILESCc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C21H30N4O5S/c1-12(2)25-17(26)16-13(3)15(10-22-23-19(27)30-21(4,5)6)31-18(16)24(20(25)28)11-14-8-7-9-29-14/h10,12,14H,7-9,11H2,1-6H3,(H,23,27)/b22-10+
InChIKeyHACYYQKJCJZLPY-LSHDLFTRSA-N
MW450.56 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (PubChem CID 134322299) has the molecular formula C21H30N4O5S and a molecular weight of 450.56 g/mol. Its IUPAC name is tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
PubChem CID134322299
Molecular FormulaC21H30N4O5S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Nametert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
SMILESCc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C(C)C)c(=O)n2CC1CCCO1
InChIInChI=1S/C21H30N4O5S/c1-12(2)25-17(26)16-13(3)15(10-22-23-19(27)30-21(4,5)6)31-18(16)24(20(25)28)11-14-8-7-9-29-14/h10,12,14H,7-9,11H2,1-6H3,(H,23,27)/b22-10+
InChIKeyHACYYQKJCJZLPY-LSHDLFTRSA-N
XLogP3.15
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (CID 134322299) is tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is Cc1c(/C=N/NC(=O)OC(C)(C)C)sc2c1c(=O)n(C(C)C)c(=O)n2CC1CCCO1.
What is the InChIKey of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The InChIKey is HACYYQKJCJZLPY-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H30N4O5S/c1-12(2)25-17(26)16-13(3)15(10-22-23-19(27)30-21(4,5)6)31-18(16)24(20(25)28)11-14-8-7-9-29-14/h10,12,14H,7-9,11H2,1-6H3,(H,23,27)/b22-10+.
What are the key properties of tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate has a molecular weight of 450.56 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is sourced from PubChem (CID 134322299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).