N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

C23H25N5O4S3 — CID 11713493

IUPACN-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc2nccc(N3CCC(SCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C23H25N5O4S3/c1-32-22-5-3-17-23(27-22)19(6-8-24-17)28-10-7-15(13-28)33-11-9-25-35(30,31)16-2-4-20-18(12-16)26-21(29)14-34-20/h2-6,8,12,15,25H,7,9-11,13-14H2,1H3,(H,26,29)
InChIKeyJDUNOTDHYCPVRT-UHFFFAOYSA-N
MW531.69 g/mol
LogP2.97
Rot. Bonds8

About N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide

N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (PubChem CID 11713493) has the molecular formula C23H25N5O4S3 and a molecular weight of 531.69 g/mol. Its IUPAC name is N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.

Molecular Properties

Compound NameN-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
PubChem CID11713493
Molecular FormulaC23H25N5O4S3
Molecular Weight531.69 g/mol
Exact Mass531.11
IUPAC NameN-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
SMILESCOc1ccc2nccc(N3CCC(SCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1
InChIInChI=1S/C23H25N5O4S3/c1-32-22-5-3-17-23(27-22)19(6-8-24-17)28-10-7-15(13-28)33-11-9-25-35(30,31)16-2-4-20-18(12-16)26-21(29)14-34-20/h2-6,8,12,15,25H,7,9-11,13-14H2,1H3,(H,26,29)
InChIKeyJDUNOTDHYCPVRT-UHFFFAOYSA-N
XLogP2.97
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.69
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The IUPAC name of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide (CID 11713493) is N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide.
What is the SMILES notation for N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The canonical SMILES for N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is COc1ccc2nccc(N3CCC(SCCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)C3)c2n1.
What is the InChIKey of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
The InChIKey is JDUNOTDHYCPVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S3/c1-32-22-5-3-17-23(27-22)19(6-8-24-17)28-10-7-15(13-28)33-11-9-25-35(30,31)16-2-4-20-18(12-16)26-21(29)14-34-20/h2-6,8,12,15,25H,7,9-11,13-14H2,1H3,(H,26,29).
What are the key properties of N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide?
N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide has a molecular weight of 531.69 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)pyrrolidin-3-yl]sulfanylethyl]-3-oxo-4H-1,4-benzothiazine-6-sulfonamide is sourced from PubChem (CID 11713493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).