N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

C18H28N3O3S+ — CID 75255519

IUPACN-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCC(C)CCNC(=O)C[N+]1=C2C=CSC2C(=O)N(CCC(C)C)C1=O
InChIInChI=1S/C18H27N3O3S/c1-12(2)5-8-19-15(22)11-21-14-7-10-25-16(14)17(23)20(18(21)24)9-6-13(3)4/h7,10,12-13,16H,5-6,8-9,11H2,1-4H3/p+1
InChIKeyGWYJTBYXDHAMRW-UHFFFAOYSA-O
MW366.51 g/mol
LogP2.24
Rot. Bonds8

About N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide

N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (PubChem CID 75255519) has the molecular formula C18H28N3O3S+ and a molecular weight of 366.51 g/mol. Its IUPAC name is N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
PubChem CID75255519
Molecular FormulaC18H28N3O3S+
Molecular Weight366.51 g/mol
Exact Mass366.18
IUPAC NameN-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide
SMILESCC(C)CCNC(=O)C[N+]1=C2C=CSC2C(=O)N(CCC(C)C)C1=O
InChIInChI=1S/C18H27N3O3S/c1-12(2)5-8-19-15(22)11-21-14-7-10-25-16(14)17(23)20(18(21)24)9-6-13(3)4/h7,10,12-13,16H,5-6,8-9,11H2,1-4H3/p+1
InChIKeyGWYJTBYXDHAMRW-UHFFFAOYSA-O
XLogP2.24
TPSA69.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide (CID 75255519) is N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is CC(C)CCNC(=O)C[N+]1=C2C=CSC2C(=O)N(CCC(C)C)C1=O.
What is the InChIKey of N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
The InChIKey is GWYJTBYXDHAMRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O3S/c1-12(2)5-8-19-15(22)11-21-14-7-10-25-16(14)17(23)20(18(21)24)9-6-13(3)4/h7,10,12-13,16H,5-6,8-9,11H2,1-4H3/p+1.
What are the key properties of N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide?
N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide has a molecular weight of 366.51 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-2-[3-(3-methylbutyl)-2,4-dioxo-4aH-thieno[3,2-d]pyrimidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 75255519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).