[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone

C21H22BrN5OS — CID 142993746

IUPAC[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4cccc(Br)c4)c23)C1)N1CCNCC1
InChIInChI=1S/C21H22BrN5OS/c22-14-2-1-3-15(11-14)26-19-18-16-5-4-13(21(28)27-8-6-23-7-9-27)10-17(16)29-20(18)25-12-24-19/h1-3,11-13,23H,4-10H2,(H,24,25,26)
InChIKeyVCLKIBBABFPYBK-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.73
Rot. Bonds3

About [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone

[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone (PubChem CID 142993746) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
PubChem CID142993746
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CCc2c(sc3ncnc(Nc4cccc(Br)c4)c23)C1)N1CCNCC1
InChIInChI=1S/C21H22BrN5OS/c22-14-2-1-3-15(11-14)26-19-18-16-5-4-13(21(28)27-8-6-23-7-9-27)10-17(16)29-20(18)25-12-24-19/h1-3,11-13,23H,4-10H2,(H,24,25,26)
InChIKeyVCLKIBBABFPYBK-UHFFFAOYSA-N
XLogP3.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
(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
3-[[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 1412534
[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 72694831
[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 123774399
methyl 4-[(7S)-4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]piperazine-1-carboxylate
CID 118096123
(4-cyclopentylpiperazin-1-yl)-[4-(1H-indazol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118060909
[(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
[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
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-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 159886886

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone?
The IUPAC name of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone (CID 142993746) is [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone is O=C(C1CCc2c(sc3ncnc(Nc4cccc(Br)c4)c23)C1)N1CCNCC1.
What is the InChIKey of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone?
The InChIKey is VCLKIBBABFPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c22-14-2-1-3-15(11-14)26-19-18-16-5-4-13(21(28)27-8-6-23-7-9-27)10-17(16)29-20(18)25-12-24-19/h1-3,11-13,23H,4-10H2,(H,24,25,26).
What are the key properties of [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone?
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone has a molecular weight of 472.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 142993746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).