5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide

C17H18ClN5O5S2 — CID 71469016

IUPAC5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]34COCC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C17H18ClN5O5S2/c1-23-16(19)22-17(8-28-7-11(17)30(23,25)26)14-9(18)6-10(29-14)15(24)21-12-4-3-5-13(20-12)27-2/h3-6,11H,7-8H2,1-2H3,(H2,19,22)(H,20,21,24)/t11?,17-/m0/s1
InChIKeyJPZOHTXCTHSDMU-KLLZUTDZSA-N
MW471.95 g/mol
LogP1.24
Rot. Bonds4

About 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide

5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 71469016) has the molecular formula C17H18ClN5O5S2 and a molecular weight of 471.95 g/mol. Its IUPAC name is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
PubChem CID71469016
Molecular FormulaC17H18ClN5O5S2
Molecular Weight471.95 g/mol
Exact Mass471.04
IUPAC Name5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]34COCC3S(=O)(=O)N(C)C(N)=N4)s2)n1
InChIInChI=1S/C17H18ClN5O5S2/c1-23-16(19)22-17(8-28-7-11(17)30(23,25)26)14-9(18)6-10(29-14)15(24)21-12-4-3-5-13(20-12)27-2/h3-6,11H,7-8H2,1-2H3,(H2,19,22)(H,20,21,24)/t11?,17-/m0/s1
InChIKeyJPZOHTXCTHSDMU-KLLZUTDZSA-N
XLogP1.24
TPSA136.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide with MolForge

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Related Compounds

5-[(6S)-8-amino-6-methyl-4,4-dioxo-4lambda6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
CID 89419874
5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
CID 89419906
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
CID 66563595
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 71467722
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 71469136
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)pyridin-2-yl]thiophene-2-carboxamide
CID 71469137
5-(3-amino-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 78077552
5-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 78078160
5-(3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl)-4-chloro-N-[6-(trifluoromethyl)-2-pyridinyl]thiophene-2-carboxamide
CID 78078161
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 89036544
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-6,7a-dihydro-5H-furo[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-[6-(trifluoromethyl)pyridin-2-yl]thiophene-2-carboxamide
CID 89036547
5-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,7,8a-tetrahydropyrano[3,2-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-fluoro-2-pyridinyl)thiophene-2-carboxamide
CID 89036691

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide (CID 71469016) is 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide is COc1cccc(NC(=O)c2cc(Cl)c([C@]34COCC3S(=O)(=O)N(C)C(N)=N4)s2)n1.
What is the InChIKey of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is JPZOHTXCTHSDMU-KLLZUTDZSA-N. The full InChI is InChI=1S/C17H18ClN5O5S2/c1-23-16(19)22-17(8-28-7-11(17)30(23,25)26)14-9(18)6-10(29-14)15(24)21-12-4-3-5-13(20-12)27-2/h3-6,11H,7-8H2,1-2H3,(H2,19,22)(H,20,21,24)/t11?,17-/m0/s1.
What are the key properties of 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS)-3-amino-2-methyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 71469016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).