[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone

C23H24ClFN4OS — CID 58774614

IUPAC[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CCC(C)N1C(=O)C1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C23H24ClFN4OS/c1-12-3-4-13(2)29(12)23(30)14-5-7-16-19(9-14)31-22-20(16)21(26-11-27-22)28-15-6-8-18(25)17(24)10-15/h6,8,10-14H,3-5,7,9H2,1-2H3,(H,26,27,28)
InChIKeyRIVIKEFYFDRFHD-UHFFFAOYSA-N
MW458.99 g/mol
LogP5.73
Rot. Bonds3

About [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone

[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone (PubChem CID 58774614) has the molecular formula C23H24ClFN4OS and a molecular weight of 458.99 g/mol. Its IUPAC name is [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
PubChem CID58774614
Molecular FormulaC23H24ClFN4OS
Molecular Weight458.99 g/mol
Exact Mass458.13
IUPAC Name[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CCC(C)N1C(=O)C1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1
InChIInChI=1S/C23H24ClFN4OS/c1-12-3-4-13(2)29(12)23(30)14-5-7-16-19(9-14)31-22-20(16)21(26-11-27-22)28-15-6-8-18(25)17(24)10-15/h6,8,10-14H,3-5,7,9H2,1-2H3,(H,26,27,28)
InChIKeyRIVIKEFYFDRFHD-UHFFFAOYSA-N
XLogP5.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.99
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone with MolForge

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Related Compounds

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
2-[[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methyl-methylamino]ethanol
CID 142993786
[(3S,5R)-3,5-dimethylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 121414489
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-(2,6-dimethylpiperidin-1-yl)but-2-en-1-one
CID 66877451
[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
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
N-(3-chloro-4-fluorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;methyl 1-[(E)-4-oxopent-2-enyl]piperidine-4-carboxylate
CID 143775786
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
[2-amino-5-[[(7S)-7-(2-oxa-5-azabicyclo[2.1.1]hexane-5-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
CID 144847525
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
(E)-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-(2,6-dimethylmorpholin-4-yl)but-2-en-1-one
CID 59587028

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of [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) is [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone is CC1CCC(C)N1C(=O)C1CCc2c(sc3ncnc(Nc4ccc(F)c(Cl)c4)c23)C1.
What is the InChIKey of [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is RIVIKEFYFDRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4OS/c1-12-3-4-13(2)29(12)23(30)14-5-7-16-19(9-14)31-22-20(16)21(26-11-27-22)28-15-6-8-18(25)17(24)10-15/h6,8,10-14H,3-5,7,9H2,1-2H3,(H,26,27,28).
What are the key properties of [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone?
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 458.99 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 58774614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).