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

C21H25ClN4O3S2 — CID 89419865

IUPAC5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(5-methyl-3-pyridinyl)thiophene-2-carboxamide
SMILESCc1cncc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)c1
InChIInChI=1S/C21H25ClN4O3S2/c1-13-8-14(11-24-10-13)25-18(27)16-9-15(22)17(30-16)20(2)12-31(28,29)21(19(23)26-20)6-4-3-5-7-21/h8-11H,3-7,12H2,1-2H3,(H2,23,26)(H,25,27)/t20-/m0/s1
InChIKeyGQZARDGHXJUXMV-FQEVSTJZSA-N
MW481.04 g/mol
LogP4.06
Rot. Bonds3

About 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(5-methyl-3-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-(5-methyl-3-pyridinyl)thiophene-2-carboxamide (PubChem CID 89419865) has the molecular formula C21H25ClN4O3S2 and a molecular weight of 481.04 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-(5-methyl-3-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-(5-methyl-3-pyridinyl)thiophene-2-carboxamide
PubChem CID89419865
Molecular FormulaC21H25ClN4O3S2
Molecular Weight481.04 g/mol
Exact Mass480.11
IUPAC Name5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(5-methyl-3-pyridinyl)thiophene-2-carboxamide
SMILESCc1cncc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)c1
InChIInChI=1S/C21H25ClN4O3S2/c1-13-8-14(11-24-10-13)25-18(27)16-9-15(22)17(30-16)20(2)12-31(28,29)21(19(23)26-20)6-4-3-5-7-21/h8-11H,3-7,12H2,1-2H3,(H2,23,26)(H,25,27)/t20-/m0/s1
InChIKeyGQZARDGHXJUXMV-FQEVSTJZSA-N
XLogP4.06
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-(5-methyl-3-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-(5-methyl-3-pyridinyl)thiophene-2-carboxamide (CID 89419865) is 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(5-methyl-3-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-(5-methyl-3-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-(5-methyl-3-pyridinyl)thiophene-2-carboxamide is Cc1cncc(NC(=O)c2cc(Cl)c([C@]3(C)CS(=O)(=O)C4(CCCCC4)C(N)=N3)s2)c1.
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-(5-methyl-3-pyridinyl)thiophene-2-carboxamide?
The InChIKey is GQZARDGHXJUXMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25ClN4O3S2/c1-13-8-14(11-24-10-13)25-18(27)16-9-15(22)17(30-16)20(2)12-31(28,29)21(19(23)26-20)6-4-3-5-7-21/h8-11H,3-7,12H2,1-2H3,(H2,23,26)(H,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-(5-methyl-3-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-(5-methyl-3-pyridinyl)thiophene-2-carboxamide has a molecular weight of 481.04 g/mol, XLogP of 4.06, 3 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-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(5-methyl-3-pyridinyl)thiophene-2-carboxamide is sourced from PubChem (CID 89419865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).