4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one

C19H16ClFN4OS — CID 67273682

IUPAC4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one
SMILESCN(C)C=C1C(=O)CCc2c1sc1ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C19H16ClFN4OS/c1-25(2)8-12-15(26)6-4-11-16-18(22-9-23-19(16)27-17(11)12)24-10-3-5-14(21)13(20)7-10/h3,5,7-9H,4,6H2,1-2H3,(H,22,23,24)
InChIKeyLBRKZYVHFIEIDQ-UHFFFAOYSA-N
MW402.88 g/mol
LogP4.65
Rot. Bonds3

About 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one

4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one (PubChem CID 67273682) has the molecular formula C19H16ClFN4OS and a molecular weight of 402.88 g/mol. Its IUPAC name is 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one
PubChem CID67273682
Molecular FormulaC19H16ClFN4OS
Molecular Weight402.88 g/mol
Exact Mass402.07
IUPAC Name4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one
SMILESCN(C)C=C1C(=O)CCc2c1sc1ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIInChI=1S/C19H16ClFN4OS/c1-25(2)8-12-15(26)6-4-11-16-18(22-9-23-19(16)27-17(11)12)24-10-3-5-14(21)13(20)7-10/h3,5,7-9H,4,6H2,1-2H3,(H,22,23,24)
InChIKeyLBRKZYVHFIEIDQ-UHFFFAOYSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 143192525
N-(3-chloro-4-fluorophenyl)-4-(2-imidazol-1-ylethyl)-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,5,10,12,14-hexaen-11-amine
CID 58346786
N-(3-chloro-4-fluorophenyl)-5-ethyl-16-thia-4,5,12,14-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10,12,14-hexaen-11-amine;ethane;3-methylsulfinylpropan-1-amine
CID 143192584
2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
CID 142993786
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-hydroxypent-2-en-1-one
CID 66900147
ethyl 12-(3-chloro-4-fluoroanilino)-7-thia-4,9,11-triazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene-4-carboxylate
CID 58116867
4-[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58116823
2-[[(E)-4-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-oxobut-2-enyl]-methylamino]-N,N-dimethylacetamide
CID 58116900
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]but-2-en-1-one
CID 123258760
1-[3-(3-chloro-4-fluoroanilino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]but-2-en-1-one
CID 123229669
N-(3-chloro-4-fluorophenyl)-7-(2-pyrrolidin-1-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58774548

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one (CID 67273682) is 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one is CN(C)C=C1C(=O)CCc2c1sc1ncnc(Nc3ccc(F)c(Cl)c3)c21.
What is the InChIKey of 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one?
The InChIKey is LBRKZYVHFIEIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4OS/c1-25(2)8-12-15(26)6-4-11-16-18(22-9-23-19(16)27-17(11)12)24-10-3-5-14(21)13(20)7-10/h3,5,7-9H,4,6H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one?
4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one has a molecular weight of 402.88 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluoroanilino)-8-(dimethylaminomethylidene)-5,6-dihydro-[1]benzothiolo[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 67273682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).