[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

C24H34N4O5S — CID 16512677

IUPAC[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc2c(s1)CCCCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N4O5S/c1-3-5-13-27(20-21(25)28(12-4-2)24(32)26-22(20)30)19(29)15-33-23(31)18-14-16-10-8-6-7-9-11-17(16)34-18/h14H,3-13,15,25H2,1-2H3,(H,26,30,32)
InChIKeyLTYRDUBMUINTLE-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.24
Rot. Bonds9

About [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (PubChem CID 16512677) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
PubChem CID16512677
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC Name[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate
SMILESCCCCN(C(=O)COC(=O)c1cc2c(s1)CCCCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIInChI=1S/C24H34N4O5S/c1-3-5-13-27(20-21(25)28(12-4-2)24(32)26-22(20)30)19(29)15-33-23(31)18-14-16-10-8-6-7-9-11-17(16)34-18/h14H,3-13,15,25H2,1-2H3,(H,26,30,32)
InChIKeyLTYRDUBMUINTLE-UHFFFAOYSA-N
XLogP3.24
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate with MolForge

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Related Compounds

[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 40925211
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 5-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 16514402
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-butylbenzoate
CID 43018169
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506037
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 30401295
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 16540237
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4-bromobenzoate
CID 2650940
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526042
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 38866104
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 55394589
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16515152
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 2,6-dimethylquinoline-3-carboxylate
CID 55467005

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The IUPAC name of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate (CID 16512677) is [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate.
What is the SMILES notation for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The canonical SMILES for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is CCCCN(C(=O)COC(=O)c1cc2c(s1)CCCCCC2)c1c(N)n(CCC)c(=O)[nH]c1=O.
What is the InChIKey of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
The InChIKey is LTYRDUBMUINTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-3-5-13-27(20-21(25)28(12-4-2)24(32)26-22(20)30)19(29)15-33-23(31)18-14-16-10-8-6-7-9-11-17(16)34-18/h14H,3-13,15,25H2,1-2H3,(H,26,30,32).
What are the key properties of [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate?
[2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-amino-2,4-dioxo-1-propylpyrimidin-5-yl)-butylamino]-2-oxoethyl] 4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxylate is sourced from PubChem (CID 16512677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).