ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

C24H24N4O4S2 — CID 160563456

IUPACethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(C)c5n(c4=O)C4(CSC4)CC5=O)c23)C1
InChIInChI=1S/C24H24N4O4S2/c1-3-32-23(31)13-4-5-14-17(7-13)34-21-18(14)20(25-11-26-21)27-15-6-12(2)19-16(29)8-24(9-33-10-24)28(19)22(15)30/h6,11,13H,3-5,7-10H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyQZPREVYBZRRVLU-ZDUSSCGKSA-N
MW496.61 g/mol
LogP3.60
Rot. Bonds4

About ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate

ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (PubChem CID 160563456) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
PubChem CID160563456
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Nameethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(C)c5n(c4=O)C4(CSC4)CC5=O)c23)C1
InChIInChI=1S/C24H24N4O4S2/c1-3-32-23(31)13-4-5-14-17(7-13)34-21-18(14)20(25-11-26-21)27-15-6-12(2)19-16(29)8-24(9-33-10-24)28(19)22(15)30/h6,11,13H,3-5,7-10H2,1-2H3,(H,25,26,27)/t13-/m0/s1
InChIKeyQZPREVYBZRRVLU-ZDUSSCGKSA-N
XLogP3.60
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate with MolForge

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Related Compounds

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
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
8-methyl-6-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)spiro[2H-indolizine-3,1'-cyclohexane]-1,5-dione
CID 160527712
ethyl (7S)-4-[(5-methoxy-2,3-dihydro-1,2,3-benzothiadiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 144966900
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
ethyl (7R)-4-[(6-ethoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104277
ethyl 4-[(6-methoxy-1H-pyrazolo[3,4-b]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 123844343
ethyl (7R)-4-[(5-methoxy-2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 72548970
ethyl (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 134598846
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
ethyl (7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 118104319
ethyl (7S)-4-[(6-pyrrolidin-1-yl-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159331257

Frequently Asked Questions

What is the IUPAC name of ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate (CID 160563456) is ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is CCOC(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(C)c5n(c4=O)C4(CSC4)CC5=O)c23)C1.
What is the InChIKey of ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
The InChIKey is QZPREVYBZRRVLU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-3-32-23(31)13-4-5-14-17(7-13)34-21-18(14)20(25-11-26-21)27-15-6-12(2)19-16(29)8-24(9-33-10-24)28(19)22(15)30/h6,11,13H,3-5,7-10H2,1-2H3,(H,25,26,27)/t13-/m0/s1.
What are the key properties of ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate?
ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7S)-4-[(8-methyl-1,5-dioxospiro[2H-indolizine-3,3'-thietane]-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 160563456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).