3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one

C20H24N2O6S — CID 171910700

IUPAC3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(C(=O)N3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)c(=O)oc2c1
InChIInChI=1S/C20H24N2O6S/c1-3-8-27-14-5-4-13-9-15(20(24)28-18(13)10-14)19(23)22-7-6-21(2)16-11-29(25,26)12-17(16)22/h4-5,9-10,16-17H,3,6-8,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyKHJDEXMRLSIBMS-SJORKVTESA-N
MW420.49 g/mol
LogP1.13
Rot. Bonds4

About 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one

3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one (PubChem CID 171910700) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one.

Molecular Properties

Compound Name3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one
PubChem CID171910700
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one
SMILESCCCOc1ccc2cc(C(=O)N3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)c(=O)oc2c1
InChIInChI=1S/C20H24N2O6S/c1-3-8-27-14-5-4-13-9-15(20(24)28-18(13)10-14)19(23)22-7-6-21(2)16-11-29(25,26)12-17(16)22/h4-5,9-10,16-17H,3,6-8,11-12H2,1-2H3/t16-,17+/m1/s1
InChIKeyKHJDEXMRLSIBMS-SJORKVTESA-N
XLogP1.13
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one with MolForge

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Related Compounds

3-(1,4-diazabicyclo[3.2.1]octane-4-carbonyl)-7-propoxychromen-2-one
CID 171911467
3-(1,4-dimethyl-1,4,9-triazaspiro[5.5]undecane-9-carbonyl)-7-propoxychromen-2-one
CID 171908073
N-methyl-2-[1-(2-oxo-7-propoxychromene-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 171906894
N-tert-butyl-2-oxo-7-propoxychromene-3-carboxamide
CID 5263306
3-acetyl-7-butoxychromen-2-one
CID 166072598
7-octoxy-2-oxochromene-3-carboxylic acid
CID 21182395
N-(2,4-dimethoxyphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263537
N'-(2-oxo-7-propoxychromene-3-carbonyl)pyridine-4-carbohydrazide
CID 5263838
2-oxo-7-propoxy-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)chromene-3-carboxamide
CID 5263615
N-(2,4-dimethylphenyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263540
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
N-(furan-2-ylmethyl)-2-oxo-7-propoxychromene-3-carboxamide
CID 5263602

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one?
The IUPAC name of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one (CID 171910700) is 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one.
What is the SMILES notation for 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one?
The canonical SMILES for 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one is CCCOc1ccc2cc(C(=O)N3CCN(C)[C@@H]4CS(=O)(=O)C[C@@H]43)c(=O)oc2c1.
What is the InChIKey of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one?
The InChIKey is KHJDEXMRLSIBMS-SJORKVTESA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-3-8-27-14-5-4-13-9-15(20(24)28-18(13)10-14)19(23)22-7-6-21(2)16-11-29(25,26)12-17(16)22/h4-5,9-10,16-17H,3,6-8,11-12H2,1-2H3/t16-,17+/m1/s1.
What are the key properties of 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one?
3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one has a molecular weight of 420.49 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,7aS)-1-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carbonyl]-7-propoxychromen-2-one is sourced from PubChem (CID 171910700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).