7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C24H29N3OS — CID 4272215

IUPAC7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C2NC(=O)c3c(sc4c3CCC(C(C)(C)C)C4)N2)c2ccccc2n1C
InChIInChI=1S/C24H29N3OS/c1-13-19(15-8-6-7-9-17(15)27(13)5)21-25-22(28)20-16-11-10-14(24(2,3)4)12-18(16)29-23(20)26-21/h6-9,14,21,26H,10-12H2,1-5H3,(H,25,28)
InChIKeyQIBIRLHEBQQGBA-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.55
Rot. Bonds1

About 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4272215) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4272215
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCc1c(C2NC(=O)c3c(sc4c3CCC(C(C)(C)C)C4)N2)c2ccccc2n1C
InChIInChI=1S/C24H29N3OS/c1-13-19(15-8-6-7-9-17(15)27(13)5)21-25-22(28)20-16-11-10-14(24(2,3)4)12-18(16)29-23(20)26-21/h6-9,14,21,26H,10-12H2,1-5H3,(H,25,28)
InChIKeyQIBIRLHEBQQGBA-UHFFFAOYSA-N
XLogP5.55
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

5-(1-Benzylindol-3-yl)-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 660805
7-tert-butyl-2-(1-methyl-1H-pyrrol-2-yl)-2,3,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4(1H)-one
CID 667375
[2-[(2-Methylphenyl)methyl]-1-thiophen-3-ylindol-3-yl]-piperazin-1-ylmethanone
CID 57398835
1-[3-[4-[(5S)-1,3-dioxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]-6-methylthieno[2,3-b]pyridin-2-yl]-3-methylurea
CID 60168080
1-ethyl-3-[6-methyl-3-[4-[(5S)-1-oxo-2-propan-2-yl-2,9-diazaspiro[4.5]decan-9-yl]piperidine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 70689978
3-amino-6-methyl-N-[2-[4-[(3S)-pyrrolidin-3-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734484
3-amino-6-methyl-N-[2-[4-[(3R)-pyrrolidin-3-yl]phenyl]ethyl]thieno[2,3-b]pyridine-2-carboxamide
CID 141734539
2-(1-methyl-1H-indol-3-yl)-1,2,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-4-ol
CID 4770610
N-[(4-Ethylphenyl)methyl]-1-[5-(2-methyl-1H-indol-1-YL)thiophene-2-carbonyl]piperidine-4-carboxamide
CID 16025788
4-(Butylamino)-8-methyl-5-phenyl-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45485225
3-(1-methylindol-5-yl)-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 170792991
3-[1-(2-methylsulfonylethyl)indol-5-yl]-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidine-2,4-dione
CID 170793071

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4272215) is 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is Cc1c(C2NC(=O)c3c(sc4c3CCC(C(C)(C)C)C4)N2)c2ccccc2n1C.
What is the InChIKey of 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is QIBIRLHEBQQGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-13-19(15-8-6-7-9-17(15)27(13)5)21-25-22(28)20-16-11-10-14(24(2,3)4)12-18(16)29-23(20)26-21/h6-9,14,21,26H,10-12H2,1-5H3,(H,25,28).
What are the key properties of 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.58 g/mol, XLogP of 5.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-2-(1,2-dimethylindol-3-yl)-2,3,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4272215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).