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

C18H21ClN4O4S2 — CID 66563595

IUPAC5-[(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
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)n1
InChIInChI=1S/C18H21ClN4O4S2/c1-17(2)16(20)23-18(3,9-29(17,25)26)14-10(19)8-11(28-14)15(24)22-12-6-5-7-13(21-12)27-4/h5-8H,9H2,1-4H3,(H2,20,23)(H,21,22,24)/t18-/m0/s1
InChIKeyGRTKPGBKWHBEMJ-SFHVURJKSA-N
MW456.98 g/mol
LogP2.84
Rot. Bonds4

About 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

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 (PubChem CID 66563595) has the molecular formula C18H21ClN4O4S2 and a molecular weight of 456.98 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-methoxy-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-methoxy-2-pyridinyl)thiophene-2-carboxamide
PubChem CID66563595
Molecular FormulaC18H21ClN4O4S2
Molecular Weight456.98 g/mol
Exact Mass456.07
IUPAC Name5-[(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
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C(C)(C)C(N)=N3)s2)n1
InChIInChI=1S/C18H21ClN4O4S2/c1-17(2)16(20)23-18(3,9-29(17,25)26)14-10(19)8-11(28-14)15(24)22-12-6-5-7-13(21-12)27-4/h5-8H,9H2,1-4H3,(H2,20,23)(H,21,22,24)/t18-/m0/s1
InChIKeyGRTKPGBKWHBEMJ-SFHVURJKSA-N
XLogP2.84
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-methoxy-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-methoxy-2-pyridinyl)thiophene-2-carboxamide (CID 66563595) is 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.
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-methoxy-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-methoxy-2-pyridinyl)thiophene-2-carboxamide is COc1cccc(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-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is GRTKPGBKWHBEMJ-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21ClN4O4S2/c1-17(2)16(20)23-18(3,9-29(17,25)26)14-10(19)8-11(28-14)15(24)22-12-6-5-7-13(21-12)27-4/h5-8H,9H2,1-4H3,(H2,20,23)(H,21,22,24)/t18-/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-methoxy-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-methoxy-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-methoxy-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 66563595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).