(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

C22H21ClN6O3S2 — CID 135240194

IUPAC(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(Cl)c5n(c4=O)C4(CSC4)NC5=O)c23)C1
InChIInChI=1S/C22H21ClN6O3S2/c1-28(2)20(31)10-3-4-11-14(5-10)34-19-15(11)17(24-9-25-19)26-13-6-12(23)16-18(30)27-22(7-33-8-22)29(16)21(13)32/h6,9-10H,3-5,7-8H2,1-2H3,(H,27,30)(H,24,25,26)/t10-/m0/s1
InChIKeyKELHFCVNYSUOSC-JTQLQIEISA-N
MW517.04 g/mol
LogP2.59
Rot. Bonds3

About (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide

(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 135240194) has the molecular formula C22H21ClN6O3S2 and a molecular weight of 517.04 g/mol. Its IUPAC name is (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID135240194
Molecular FormulaC22H21ClN6O3S2
Molecular Weight517.04 g/mol
Exact Mass516.08
IUPAC Name(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
SMILESCN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(Cl)c5n(c4=O)C4(CSC4)NC5=O)c23)C1
InChIInChI=1S/C22H21ClN6O3S2/c1-28(2)20(31)10-3-4-11-14(5-10)34-19-15(11)17(24-9-25-19)26-13-6-12(23)16-18(30)27-22(7-33-8-22)29(16)21(13)32/h6,9-10H,3-5,7-8H2,1-2H3,(H,27,30)(H,24,25,26)/t10-/m0/s1
InChIKeyKELHFCVNYSUOSC-JTQLQIEISA-N
XLogP2.59
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.04
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclopentane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 135240219
N,N-dimethyl-4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 153301391
6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
CID 147119271
1-[(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclobutane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
CID 135258768
N-methyl-4-[(8-methyl-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 153301394
6-[[(7S)-7-[3-(dimethylamino)azetidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-4',4'-difluoro-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
CID 142402838
4-[(6-chloro-1H-indazol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123667527
6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-chlorospiro[2H-indolizine-3,3'-thietane]-1,5-dione
CID 159359501
6-[[(7S)-7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-8-methyl-1',1'-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-1,5-dione
CID 153301396
4-[(5-chloro-1,2,3-benzothiadiazol-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123715453
4-[2-(2-chloroethoxy)-4,5-dimethylanilino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 123745939
4-[[6-(2-chloroethoxy)-1H-indazol-5-yl]amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90015521

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 135240194) is (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is CN(C)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(Cl)c5n(c4=O)C4(CSC4)NC5=O)c23)C1.
What is the InChIKey of (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is KELHFCVNYSUOSC-JTQLQIEISA-N. The full InChI is InChI=1S/C22H21ClN6O3S2/c1-28(2)20(31)10-3-4-11-14(5-10)34-19-15(11)17(24-9-25-19)26-13-6-12(23)16-18(30)27-22(7-33-8-22)29(16)21(13)32/h6,9-10H,3-5,7-8H2,1-2H3,(H,27,30)(H,24,25,26)/t10-/m0/s1.
What are the key properties of (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?
(7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 517.04 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-[(8-chloro-1,5-dioxospiro[2H-imidazo[1,5-a]pyridine-3,3'-thietane]-6-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 135240194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).