methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

C19H19N3O3S2 — CID 5107165

IUPACmethyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2nc(=O)c3cccnc3s2)sc2c1CCCCCC2
InChIInChI=1S/C19H19N3O3S2/c1-25-18(24)14-11-7-4-2-3-5-9-13(11)26-17(14)22-19-21-15(23)12-8-6-10-20-16(12)27-19/h6,8,10H,2-5,7,9H2,1H3,(H,21,22,23)
InChIKeyVKVQKSPJUOFALD-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.30
Rot. Bonds3

About methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate

methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (PubChem CID 5107165) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
PubChem CID5107165
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Namemethyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
SMILESCOC(=O)c1c(Nc2nc(=O)c3cccnc3s2)sc2c1CCCCCC2
InChIInChI=1S/C19H19N3O3S2/c1-25-18(24)14-11-7-4-2-3-5-9-13(11)26-17(14)22-19-21-15(23)12-8-6-10-20-16(12)27-19/h6,8,10H,2-5,7,9H2,1H3,(H,21,22,23)
InChIKeyVKVQKSPJUOFALD-UHFFFAOYSA-N
XLogP4.30
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-(pyridine-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19224257
methyl 2-[(2-pyridin-2-ylsulfanylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 8813197
methyl 2-[(2-pyridin-2-ylsulfonylacetyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 166357764
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
methyl 2-[(5-methyl-1-pyridin-2-ylpyrazole-4-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55762983
methyl 2-[(6-chloropyridine-3-carbonyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 52598426
methyl 2-(2,4-dimethylanilino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 134971840
methyl 2-[(4-methoxybenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2179603
ethyl 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 43968572
methyl 2-(pyridin-3-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4508945
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
methyl 2-(3,3-diphenylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4088152

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate (CID 5107165) is methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is COC(=O)c1c(Nc2nc(=O)c3cccnc3s2)sc2c1CCCCCC2.
What is the InChIKey of methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
The InChIKey is VKVQKSPJUOFALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-25-18(24)14-11-7-4-2-3-5-9-13(11)26-17(14)22-19-21-15(23)12-8-6-10-20-16(12)27-19/h6,8,10H,2-5,7,9H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate?
methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxopyrido[3,2-e][1,3]thiazin-2-yl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate is sourced from PubChem (CID 5107165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).