(4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

C18H19ClN2O5S — CID 42345018

IUPAC(4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCOc1ccc(N2C(=O)CN(Cc3ccco3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-25-17-5-4-12(7-14(17)19)21-16-11-27(23,24)10-15(16)20(9-18(21)22)8-13-3-2-6-26-13/h2-7,15-16H,8-11H2,1H3/t15-,16-/m0/s1
InChIKeyHKOZDFHLZRTEFC-HOTGVXAUSA-N
MW410.88 g/mol
LogP1.96
Rot. Bonds4

About (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one

(4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (PubChem CID 42345018) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
PubChem CID42345018
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name(4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
SMILESCOc1ccc(N2C(=O)CN(Cc3ccco3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl
InChIInChI=1S/C18H19ClN2O5S/c1-25-17-5-4-12(7-14(17)19)21-16-11-27(23,24)10-15(16)20(9-18(21)22)8-13-3-2-6-26-13/h2-7,15-16H,8-11H2,1H3/t15-,16-/m0/s1
InChIKeyHKOZDFHLZRTEFC-HOTGVXAUSA-N
XLogP1.96
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-4-(4-chlorophenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42346874
(4aR,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[(2-chlorophenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 51491827
4-(3-chloro-4-methoxyphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370113
(4aS,7aS)-4-(3-chloro-4-methoxyphenyl)-1-[2-(cyclohexen-1-yl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42345003
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997698
4-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 45370277
(4aS,7aS)-1-benzyl-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332956
(4aS,7aR)-4-(3-chloro-4-methylphenyl)-1-[(4-methylphenyl)methyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 38997678
(4aR,7aS)-1-[(4-fluorophenyl)methyl]-4-(3-methoxyphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 42332977
(4aS,7aS)-1-[(4-methoxyphenyl)methyl]-6,6-dioxo-4-phenyl-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100891038
(4aR,7aS)-4-(4-chlorophenyl)-1-[2-(2-methoxyphenyl)ethyl]-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 100887823
1-[(2-chlorophenyl)methyl]-4-(3-methylphenyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one
CID 75543265

Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The IUPAC name of (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one (CID 42345018) is (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is COc1ccc(N2C(=O)CN(Cc3ccco3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl.
What is the InChIKey of (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
The InChIKey is HKOZDFHLZRTEFC-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19ClN2O5S/c1-25-17-5-4-12(7-14(17)19)21-16-11-27(23,24)10-15(16)20(9-18(21)22)8-13-3-2-6-26-13/h2-7,15-16H,8-11H2,1H3/t15-,16-/m0/s1.
What are the key properties of (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one?
(4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one has a molecular weight of 410.88 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(3-chloro-4-methoxyphenyl)-1-(furan-2-ylmethyl)-6,6-dioxo-4a,5,7,7a-tetrahydro-2H-thieno[3,4-b]pyrazin-3-one is sourced from PubChem (CID 42345018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).