5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

C19H23ClN4O3S2 — CID 89095415

IUPAC5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)n1
InChIInChI=1S/C19H23ClN4O3S2/c1-5-11-7-6-8-14(22-11)23-16(25)13-9-12(20)15(28-13)19(4)10-29(26,27)18(2,3)17(21)24-19/h6-9H,5,10H2,1-4H3,(H2,21,24)(H,22,23,25)/t19-/m0/s1
InChIKeyJOHRAMDBTOOHOP-IBGZPJMESA-N
MW455.01 g/mol
LogP3.39
Rot. Bonds4

About 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide

5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89095415) has the molecular formula C19H23ClN4O3S2 and a molecular weight of 455.01 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89095415
Molecular FormulaC19H23ClN4O3S2
Molecular Weight455.01 g/mol
Exact Mass454.09
IUPAC Name5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)n1
InChIInChI=1S/C19H23ClN4O3S2/c1-5-11-7-6-8-14(22-11)23-16(25)13-9-12(20)15(28-13)19(4)10-29(26,27)18(2,3)17(21)24-19/h6-9H,5,10H2,1-4H3,(H2,21,24)(H,22,23,25)/t19-/m0/s1
InChIKeyJOHRAMDBTOOHOP-IBGZPJMESA-N
XLogP3.39
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.01
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide (CID 89095415) is 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is CCc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)n1.
What is the InChIKey of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is JOHRAMDBTOOHOP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H23ClN4O3S2/c1-5-11-7-6-8-14(22-11)23-16(25)13-9-12(20)15(28-13)19(4)10-29(26,27)18(2,3)17(21)24-19/h6-9H,5,10H2,1-4H3,(H2,21,24)(H,22,23,25)/t19-/m0/s1.
What are the key properties of 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide?
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 455.01 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(6-ethyl-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89095415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).