5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione

C18H17N3O3S — CID 21231324

IUPAC5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione
SMILESCOc1ccc2c(c1)C1(NC(=O)c3c(sc4c3CCCC4)N1)C(=O)N2
InChIInChI=1S/C18H17N3O3S/c1-24-9-6-7-12-11(8-9)18(17(23)19-12)20-15(22)14-10-4-2-3-5-13(10)25-16(14)21-18/h6-8,21H,2-5H2,1H3,(H,19,23)(H,20,22)
InChIKeyMNKAVXLCXOBKHT-UHFFFAOYSA-N
MW355.42 g/mol
LogP2.60
Rot. Bonds1

About 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione

5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione (PubChem CID 21231324) has the molecular formula C18H17N3O3S and a molecular weight of 355.42 g/mol. Its IUPAC name is 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione.

Molecular Properties

Compound Name5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione
PubChem CID21231324
Molecular FormulaC18H17N3O3S
Molecular Weight355.42 g/mol
Exact Mass355.10
IUPAC Name5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione
SMILESCOc1ccc2c(c1)C1(NC(=O)c3c(sc4c3CCCC4)N1)C(=O)N2
InChIInChI=1S/C18H17N3O3S/c1-24-9-6-7-12-11(8-9)18(17(23)19-12)20-15(22)14-10-4-2-3-5-13(10)25-16(14)21-18/h6-8,21H,2-5H2,1H3,(H,19,23)(H,20,22)
InChIKeyMNKAVXLCXOBKHT-UHFFFAOYSA-N
XLogP2.60
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione?
The IUPAC name of 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione (CID 21231324) is 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione.
What is the SMILES notation for 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione?
The canonical SMILES for 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione is COc1ccc2c(c1)C1(NC(=O)c3c(sc4c3CCCC4)N1)C(=O)N2.
What is the InChIKey of 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione?
The InChIKey is MNKAVXLCXOBKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S/c1-24-9-6-7-12-11(8-9)18(17(23)19-12)20-15(22)14-10-4-2-3-5-13(10)25-16(14)21-18/h6-8,21H,2-5H2,1H3,(H,19,23)(H,20,22).
What are the key properties of 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione?
5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione has a molecular weight of 355.42 g/mol, XLogP of 2.60, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-methoxyspiro[1,3,5,6,7,8-hexahydro-[1]benzothiolo[2,3-d]pyrimidine-2,3'-1H-indole]-2',4-dione is sourced from PubChem (CID 21231324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).