2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one

C28H34N6O2S2 — CID 169086912

IUPAC2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one
SMILESCN(C)[C@H]1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(s5)C(=O)NC65CCCCC5)c34)C2)C1
InChIInChI=1S/C28H34N6O2S2/c1-33(2)17-8-11-34(14-17)27(36)16-6-7-18-20(12-16)37-26-22(18)24(29-15-30-26)31-21-13-19-23(38-21)25(35)32-28(19)9-4-3-5-10-28/h13,15-17H,3-12,14H2,1-2H3,(H,32,35)(H,29,30,31)/t16?,17-/m0/s1
InChIKeyILDCDNJMHWRWGB-DJNXLDHESA-N
MW550.75 g/mol
LogP4.67
Rot. Bonds4

About 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one

2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one (PubChem CID 169086912) has the molecular formula C28H34N6O2S2 and a molecular weight of 550.75 g/mol. Its IUPAC name is 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one
PubChem CID169086912
Molecular FormulaC28H34N6O2S2
Molecular Weight550.75 g/mol
Exact Mass550.22
IUPAC Name2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one
SMILESCN(C)[C@H]1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(s5)C(=O)NC65CCCCC5)c34)C2)C1
InChIInChI=1S/C28H34N6O2S2/c1-33(2)17-8-11-34(14-17)27(36)16-6-7-18-20(12-16)37-26-22(18)24(29-15-30-26)31-21-13-19-23(38-21)25(35)32-28(19)9-4-3-5-10-28/h13,15-17H,3-12,14H2,1-2H3,(H,32,35)(H,29,30,31)/t16?,17-/m0/s1
InChIKeyILDCDNJMHWRWGB-DJNXLDHESA-N
XLogP4.67
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.75
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one with MolForge

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Related Compounds

2-[[7-(azetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one
CID 169086865
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58774572
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[(7S)-4-[(3-methoxy-8-methyl-7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118554375
[4-(2-chloro-4-hydrazinyl-5-sulfanylanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 123621799
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
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 87057004
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-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
CID 118060691
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096184
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 158721599
[4-(dimethylamino)piperidin-1-yl]-[(7S)-4-[[6-(2-pyrrolidin-1-ylethoxy)-1H-indazol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096282
[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096401

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one?
The IUPAC name of 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one (CID 169086912) is 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one.
What is the SMILES notation for 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one?
The canonical SMILES for 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one is CN(C)[C@H]1CCN(C(=O)C2CCc3c(sc4ncnc(Nc5cc6c(s5)C(=O)NC65CCCCC5)c34)C2)C1.
What is the InChIKey of 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one?
The InChIKey is ILDCDNJMHWRWGB-DJNXLDHESA-N. The full InChI is InChI=1S/C28H34N6O2S2/c1-33(2)17-8-11-34(14-17)27(36)16-6-7-18-20(12-16)37-26-22(18)24(29-15-30-26)31-21-13-19-23(38-21)25(35)32-28(19)9-4-3-5-10-28/h13,15-17H,3-12,14H2,1-2H3,(H,32,35)(H,29,30,31)/t16?,17-/m0/s1.
What are the key properties of 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one?
2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one has a molecular weight of 550.75 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]spiro[5H-thieno[2,3-c]pyrrole-4,1'-cyclohexane]-6-one is sourced from PubChem (CID 169086912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).