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

C20H24ClN5O3S2 — CID 89419871

IUPAC5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
SMILESC[C@@]1(c2sc(C(=O)NCc3ccncn3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C20H24ClN5O3S2/c1-19(11-31(28,29)20(18(22)26-19)6-3-2-4-7-20)16-14(21)9-15(30-16)17(27)24-10-13-5-8-23-12-25-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H2,22,26)(H,24,27)/t19-/m0/s1
InChIKeyQPKDYJQFYDRGIU-IBGZPJMESA-N
MW482.03 g/mol
LogP2.83
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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide (PubChem CID 89419871) has the molecular formula C20H24ClN5O3S2 and a molecular weight of 482.03 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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
PubChem CID89419871
Molecular FormulaC20H24ClN5O3S2
Molecular Weight482.03 g/mol
Exact Mass481.10
IUPAC Name5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
SMILESC[C@@]1(c2sc(C(=O)NCc3ccncn3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=N1
InChIInChI=1S/C20H24ClN5O3S2/c1-19(11-31(28,29)20(18(22)26-19)6-3-2-4-7-20)16-14(21)9-15(30-16)17(27)24-10-13-5-8-23-12-25-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H2,22,26)(H,24,27)/t19-/m0/s1
InChIKeyQPKDYJQFYDRGIU-IBGZPJMESA-N
XLogP2.83
TPSA127.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-((1S)-2-Amino-1-(2,4-dichlorobenzyl)ethyl)-5-(2-(methylamino)pyrimidin-4-YL)thiophene-2-carboxamide
CID 16043304
N-(2,4-dichlorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11502369
N-(2,4-dichlorophenethyl)-5-(2-aminopyrimidin-4-yl)thiophene-2-carboxamide
CID 11567357
N-((R)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414422
N-((S)-1-(2,4-dichlorophenyl)-3-(dimethylamino)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414447
N-((S)-4-amino-1-(2,4-dichlorophenyl)butan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414470
N-((R)-1-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414530
N-(1-amino-3-(2,4-dichlorophenyl)propan-2-yl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414579
2-chloro-N-[4-(2-thienyl)-2-pyrimidinyl]benzenecarboxamide
CID 3421246
N-(2-(2,4-dichlorophenyl)propyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414320
N-(2-(2,4-dichlorophenyl)butyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 44414507
4-[[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]amino]-N-(3-methylsulfonylpropyl)benzamide
CID 168289071

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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide (CID 89419871) is 5-[(3S)-5-amino-3-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide is C[C@@]1(c2sc(C(=O)NCc3ccncn3)cc2Cl)CS(=O)(=O)C2(CCCCC2)C(N)=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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide?
The InChIKey is QPKDYJQFYDRGIU-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24ClN5O3S2/c1-19(11-31(28,29)20(18(22)26-19)6-3-2-4-7-20)16-14(21)9-15(30-16)17(27)24-10-13-5-8-23-12-25-13/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H2,22,26)(H,24,27)/t19-/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-(pyrimidin-4-ylmethyl)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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide has a molecular weight of 482.03 g/mol, XLogP of 2.83, 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-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide is sourced from PubChem (CID 89419871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).