tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

C18H26N4O5S — CID 134322125

IUPACtert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
SMILESCCn1c(=O)c2c(C)c(/C=N/NC(=O)OC(C)(C)C)sc2n(CCOC)c1=O
InChIInChI=1S/C18H26N4O5S/c1-7-21-14(23)13-11(2)12(10-19-20-16(24)27-18(3,4)5)28-15(13)22(17(21)25)8-9-26-6/h10H,7-9H2,1-6H3,(H,20,24)/b19-10+
InChIKeyZRSBAQUNVJSGEK-VXLYETTFSA-N
MW410.50 g/mol
LogP2.06
Rot. Bonds6

About tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate

tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (PubChem CID 134322125) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
PubChem CID134322125
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Nametert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
SMILESCCn1c(=O)c2c(C)c(/C=N/NC(=O)OC(C)(C)C)sc2n(CCOC)c1=O
InChIInChI=1S/C18H26N4O5S/c1-7-21-14(23)13-11(2)12(10-19-20-16(24)27-18(3,4)5)28-15(13)22(17(21)25)8-9-26-6/h10H,7-9H2,1-6H3,(H,20,24)/b19-10+
InChIKeyZRSBAQUNVJSGEK-VXLYETTFSA-N
XLogP2.06
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.06
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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Related Compounds

tert-butyl N-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322325
tert-butyl N-[(E)-[1-(cyanomethyl)-5-methyl-3-(1-methylcyclopropyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134384526
tert-butyl-[(Z)-[3-(2,2-dimethylpropyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
CID 122575268
ethyl 2-[6-formyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 134318432
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
3-(2-ethoxyethyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305412
tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134367397
tert-butyl N-[[[3-cyclopropyl-5-methyl-2,4-dioxo-1-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]methyl]carbamate
CID 163809017
tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 161375140
[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-propylthieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010974
tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160641603
tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134366518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The IUPAC name of tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate (CID 134322125) is tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is CCn1c(=O)c2c(C)c(/C=N/NC(=O)OC(C)(C)C)sc2n(CCOC)c1=O.
What is the InChIKey of tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
The InChIKey is ZRSBAQUNVJSGEK-VXLYETTFSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-7-21-14(23)13-11(2)12(10-19-20-16(24)27-18(3,4)5)28-15(13)22(17(21)25)8-9-26-6/h10H,7-9H2,1-6H3,(H,20,24)/b19-10+.
What are the key properties of tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate?
tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate has a molecular weight of 410.50 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate is sourced from PubChem (CID 134322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).