2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate

C30H28ClFN6O4S — CID 42643918

IUPAC2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
SMILESCc1cc2c(N3Cc4ccccc4NS3(=O)=O)c(C(=O)OCCN(C)C)n(Cc3cc4cccnc4nc3Cl)c2cc1F
InChIInChI=1S/C30H28ClFN6O4S/c1-18-13-22-25(15-23(18)32)37(16-21-14-19-8-6-10-33-29(19)34-28(21)31)27(30(39)42-12-11-36(2)3)26(22)38-17-20-7-4-5-9-24(20)35-43(38,40)41/h4-10,13-15,35H,11-12,16-17H2,1-3H3
InChIKeyNZSBKDFYJQUOPR-UHFFFAOYSA-N
MW623.11 g/mol
LogP5.13
Rot. Bonds7

About 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate

2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate (PubChem CID 42643918) has the molecular formula C30H28ClFN6O4S and a molecular weight of 623.11 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
PubChem CID42643918
Molecular FormulaC30H28ClFN6O4S
Molecular Weight623.11 g/mol
Exact Mass622.16
IUPAC Name2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate
SMILESCc1cc2c(N3Cc4ccccc4NS3(=O)=O)c(C(=O)OCCN(C)C)n(Cc3cc4cccnc4nc3Cl)c2cc1F
InChIInChI=1S/C30H28ClFN6O4S/c1-18-13-22-25(15-23(18)32)37(16-21-14-19-8-6-10-33-29(19)34-28(21)31)27(30(39)42-12-11-36(2)3)26(22)38-17-20-7-4-5-9-24(20)35-43(38,40)41/h4-10,13-15,35H,11-12,16-17H2,1-3H3
InChIKeyNZSBKDFYJQUOPR-UHFFFAOYSA-N
XLogP5.13
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.11
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate (CID 42643918) is 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate is Cc1cc2c(N3Cc4ccccc4NS3(=O)=O)c(C(=O)OCCN(C)C)n(Cc3cc4cccnc4nc3Cl)c2cc1F.
What is the InChIKey of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?
The InChIKey is NZSBKDFYJQUOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN6O4S/c1-18-13-22-25(15-23(18)32)37(16-21-14-19-8-6-10-33-29(19)34-28(21)31)27(30(39)42-12-11-36(2)3)26(22)38-17-20-7-4-5-9-24(20)35-43(38,40)41/h4-10,13-15,35H,11-12,16-17H2,1-3H3.
What are the key properties of 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate?
2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate has a molecular weight of 623.11 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 1-[(2-chloro-1,8-naphthyridin-3-yl)methyl]-3-(2,2-dioxo-1,4-dihydro-2λ6,1,3-benzothiadiazin-3-yl)-6-fluoro-5-methylindole-2-carboxylate is sourced from PubChem (CID 42643918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).