2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide

C18H23N3O4S — CID 70780999

IUPAC2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide
SMILESO=C(Nc1ccccc1)C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H23N3O4S/c22-17(19-14-4-2-1-3-5-14)18(23)21-9-8-20(10-13-6-7-13)15-11-26(24,25)12-16(15)21/h1-5,13,15-16H,6-12H2,(H,19,22)/t15-,16+/m1/s1
InChIKeyKSPYXXQJZYULDK-CVEARBPZSA-N
MW377.47 g/mol
LogP0.34
Rot. Bonds3

About 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide

2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide (PubChem CID 70780999) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide.

Molecular Properties

Compound Name2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide
PubChem CID70780999
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Name2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide
SMILESO=C(Nc1ccccc1)C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C18H23N3O4S/c22-17(19-14-4-2-1-3-5-14)18(23)21-9-8-20(10-13-6-7-13)15-11-26(24,25)12-16(15)21/h1-5,13,15-16H,6-12H2,(H,19,22)/t15-,16+/m1/s1
InChIKeyKSPYXXQJZYULDK-CVEARBPZSA-N
XLogP0.34
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide?
The IUPAC name of 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide (CID 70780999) is 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide.
What is the SMILES notation for 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide?
The canonical SMILES for 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide is O=C(Nc1ccccc1)C(=O)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide?
The InChIKey is KSPYXXQJZYULDK-CVEARBPZSA-N. The full InChI is InChI=1S/C18H23N3O4S/c22-17(19-14-4-2-1-3-5-14)18(23)21-9-8-20(10-13-6-7-13)15-11-26(24,25)12-16(15)21/h1-5,13,15-16H,6-12H2,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide?
2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide has a molecular weight of 377.47 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-oxo-N-phenylacetamide is sourced from PubChem (CID 70780999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).