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

C25H27N5O2S2 — CID 169086865

IUPAC2-[[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
SMILESO=C1NC2(CCCCC2)c2cc(Nc3ncnc4sc5c(c34)CCC(C(=O)N3CCC3)C5)sc21
InChIInChI=1S/C25H27N5O2S2/c31-22-20-16(25(29-22)7-2-1-3-8-25)12-18(34-20)28-21-19-15-6-5-14(24(32)30-9-4-10-30)11-17(15)33-23(19)27-13-26-21/h12-14H,1-11H2,(H,29,31)(H,26,27,28)
InChIKeyQABJKXORGPYCMX-UHFFFAOYSA-N
MW493.66 g/mol
LogP4.74
Rot. Bonds3

About 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

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 (PubChem CID 169086865) has the molecular formula C25H27N5O2S2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID169086865
Molecular FormulaC25H27N5O2S2
Molecular Weight493.66 g/mol
Exact Mass493.16
IUPAC Name2-[[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
SMILESO=C1NC2(CCCCC2)c2cc(Nc3ncnc4sc5c(c34)CCC(C(=O)N3CCC3)C5)sc21
InChIInChI=1S/C25H27N5O2S2/c31-22-20-16(25(29-22)7-2-1-3-8-25)12-18(34-20)28-21-19-15-6-5-14(24(32)30-9-4-10-30)11-17(15)33-23(19)27-13-26-21/h12-14H,1-11H2,(H,29,31)(H,26,27,28)
InChIKeyQABJKXORGPYCMX-UHFFFAOYSA-N
XLogP4.74
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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
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
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 72694636
[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 118096205
6-[[7-(3-piperidin-1-ylazetidine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014681
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
azetidin-1-yl-[(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159981150
[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 90031633
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
(4-hydroxypiperidin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 72695840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC2(CCCCC2)c2cc(Nc3ncnc4sc5c(c34)CCC(C(=O)N3CCC3)C5)sc21.
What is the InChIKey of 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?
The InChIKey is QABJKXORGPYCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S2/c31-22-20-16(25(29-22)7-2-1-3-8-25)12-18(34-20)28-21-19-15-6-5-14(24(32)30-9-4-10-30)11-17(15)33-23(19)27-13-26-21/h12-14H,1-11H2,(H,29,31)(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 493.66 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169086865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).