2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid

C16H20N2O6S — CID 70759677

IUPAC2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
SMILESCc1c(O)cccc1C(=O)N1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H20N2O6S/c1-10-11(3-2-4-14(10)19)16(22)18-6-5-17(7-15(20)21)12-8-25(23,24)9-13(12)18/h2-4,12-13,19H,5-9H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyQRFZKUVDHOTCQF-OLZOCXBDSA-N
MW368.41 g/mol
LogP-0.29
Rot. Bonds3

About 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid

2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid (PubChem CID 70759677) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
PubChem CID70759677
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid
SMILESCc1c(O)cccc1C(=O)N1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C16H20N2O6S/c1-10-11(3-2-4-14(10)19)16(22)18-6-5-17(7-15(20)21)12-8-25(23,24)9-13(12)18/h2-4,12-13,19H,5-9H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyQRFZKUVDHOTCQF-OLZOCXBDSA-N
XLogP-0.29
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid?
The IUPAC name of 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid (CID 70759677) is 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid.
What is the SMILES notation for 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid?
The canonical SMILES for 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid is Cc1c(O)cccc1C(=O)N1CCN(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid?
The InChIKey is QRFZKUVDHOTCQF-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H20N2O6S/c1-10-11(3-2-4-14(10)19)16(22)18-6-5-17(7-15(20)21)12-8-25(23,24)9-13(12)18/h2-4,12-13,19H,5-9H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid?
2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid has a molecular weight of 368.41 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-4-(3-hydroxy-2-methylbenzoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]acetic acid is sourced from PubChem (CID 70759677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).