5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide

C18H19ClN4O4S2 — CID 89419874

IUPAC5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1
InChIInChI=1S/C18H19ClN4O4S2/c1-17(9-29(25,26)18(6-7-18)16(20)23-17)14-10(19)8-11(28-14)15(24)22-12-4-3-5-13(21-12)27-2/h3-5,8H,6-7,9H2,1-2H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1
InChIKeyDCNKSPJFLQQQJH-KRWDZBQOSA-N
MW454.96 g/mol
LogP2.59
Rot. Bonds4

About 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide

5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89419874) has the molecular formula C18H19ClN4O4S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89419874
Molecular FormulaC18H19ClN4O4S2
Molecular Weight454.96 g/mol
Exact Mass454.05
IUPAC Name5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1
InChIInChI=1S/C18H19ClN4O4S2/c1-17(9-29(25,26)18(6-7-18)16(20)23-17)14-10(19)8-11(28-14)15(24)22-12-4-3-5-13(21-12)27-2/h3-5,8H,6-7,9H2,1-2H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1
InChIKeyDCNKSPJFLQQQJH-KRWDZBQOSA-N
XLogP2.59
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide (CID 89419874) is 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide is COc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CC4)C(N)=N3)s2)n1.
What is the InChIKey of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is DCNKSPJFLQQQJH-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19ClN4O4S2/c1-17(9-29(25,26)18(6-7-18)16(20)23-17)14-10(19)8-11(28-14)15(24)22-12-4-3-5-13(21-12)27-2/h3-5,8H,6-7,9H2,1-2H3,(H2,20,23)(H,21,22,24)/t17-/m0/s1.
What are the key properties of 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 454.96 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-8-amino-6-methyl-4,4-dioxo-4λ6-thia-7-azaspiro[2.5]oct-7-en-6-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89419874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).