5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide

C21H25ClN4O4S2 — CID 89419906

IUPAC5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1
InChIInChI=1S/C21H25ClN4O4S2/c1-20(12-32(28,29)21(19(23)26-20)9-4-3-5-10-21)17-13(22)11-14(31-17)18(27)25-15-7-6-8-16(24-15)30-2/h6-8,11H,3-5,9-10,12H2,1-2H3,(H2,23,26)(H,24,25,27)/t20-/m0/s1
InChIKeyOUBYJTNNHJRVPJ-FQEVSTJZSA-N
MW497.04 g/mol
LogP3.76
Rot. Bonds4

About 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide

5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide (PubChem CID 89419906) has the molecular formula C21H25ClN4O4S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
PubChem CID89419906
Molecular FormulaC21H25ClN4O4S2
Molecular Weight497.04 g/mol
Exact Mass496.10
IUPAC Name5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)n1
InChIInChI=1S/C21H25ClN4O4S2/c1-20(12-32(28,29)21(19(23)26-20)9-4-3-5-10-21)17-13(22)11-14(31-17)18(27)25-15-7-6-8-16(24-15)30-2/h6-8,11H,3-5,9-10,12H2,1-2H3,(H2,23,26)(H,24,25,27)/t20-/m0/s1
InChIKeyOUBYJTNNHJRVPJ-FQEVSTJZSA-N
XLogP3.76
TPSA123.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.76
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-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The IUPAC name of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide (CID 89419906) is 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide.
What is the SMILES notation for 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The canonical SMILES for 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-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)C4(CCCCC4)C(N)=N3)s2)n1.
What is the InChIKey of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
The InChIKey is OUBYJTNNHJRVPJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25ClN4O4S2/c1-20(12-32(28,29)21(19(23)26-20)9-4-3-5-10-21)17-13(22)11-14(31-17)18(27)25-15-7-6-8-16(24-15)30-2/h6-8,11H,3-5,9-10,12H2,1-2H3,(H2,23,26)(H,24,25,27)/t20-/m0/s1.
What are the key properties of 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide?
5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide has a molecular weight of 497.04 g/mol, XLogP of 3.76, 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-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(6-methoxy-2-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89419906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).