[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone

C19H23N3O3S — CID 70724545

IUPAC[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H23N3O3S/c23-19(15-3-4-16-14(9-15)5-6-20-16)22-8-7-21(10-13-1-2-13)17-11-26(24,25)12-18(17)22/h3-6,9,13,17-18,20H,1-2,7-8,10-12H2/t17-,18+/m1/s1
InChIKeyYPQCWGMGLJTWGR-MSOLQXFVSA-N
MW373.48 g/mol
LogP1.50
Rot. Bonds3

About [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone

[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone (PubChem CID 70724545) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone
PubChem CID70724545
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C19H23N3O3S/c23-19(15-3-4-16-14(9-15)5-6-20-16)22-8-7-21(10-13-1-2-13)17-11-26(24,25)12-18(17)22/h3-6,9,13,17-18,20H,1-2,7-8,10-12H2/t17-,18+/m1/s1
InChIKeyYPQCWGMGLJTWGR-MSOLQXFVSA-N
XLogP1.50
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone?
The IUPAC name of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone (CID 70724545) is [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone?
The canonical SMILES for [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone is O=C(c1ccc2[nH]ccc2c1)N1CCN(CC2CC2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone?
The InChIKey is YPQCWGMGLJTWGR-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H23N3O3S/c23-19(15-3-4-16-14(9-15)5-6-20-16)22-8-7-21(10-13-1-2-13)17-11-26(24,25)12-18(17)22/h3-6,9,13,17-18,20H,1-2,7-8,10-12H2/t17-,18+/m1/s1.
What are the key properties of [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone?
[(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone has a molecular weight of 373.48 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-1-(cyclopropylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 70724545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).