N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

C17H16FN3O3S2 — CID 47013010

IUPACN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C17H16FN3O3S2/c18-11-3-4-15-13(10-11)14(5-8-25-15)19-17(22)12-2-1-6-21-7-9-26(23,24)20-16(12)21/h1-4,6,10,14H,5,7-9H2,(H,19,22)
InChIKeyPENJBUAJAXJFAP-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.98
Rot. Bonds2

About N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (PubChem CID 47013010) has the molecular formula C17H16FN3O3S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
PubChem CID47013010
Molecular FormulaC17H16FN3O3S2
Molecular Weight393.47 g/mol
Exact Mass393.06
IUPAC NameN-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide
SMILESO=C(NC1CCSc2ccc(F)cc21)C1=CC=CN2CCS(=O)(=O)N=C12
InChIInChI=1S/C17H16FN3O3S2/c18-11-3-4-15-13(10-11)14(5-8-25-15)19-17(22)12-2-1-6-21-7-9-26(23,24)20-16(12)21/h1-4,6,10,14H,5,7-9H2,(H,19,22)
InChIKeyPENJBUAJAXJFAP-UHFFFAOYSA-N
XLogP1.98
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The IUPAC name of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide (CID 47013010) is N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide.
What is the SMILES notation for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The canonical SMILES for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is O=C(NC1CCSc2ccc(F)cc21)C1=CC=CN2CCS(=O)(=O)N=C12.
What is the InChIKey of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
The InChIKey is PENJBUAJAXJFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S2/c18-11-3-4-15-13(10-11)14(5-8-25-15)19-17(22)12-2-1-6-21-7-9-26(23,24)20-16(12)21/h1-4,6,10,14H,5,7-9H2,(H,19,22).
What are the key properties of N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide?
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-9-carboxamide is sourced from PubChem (CID 47013010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).