2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone

C22H25N3OS2 — CID 1281778

IUPAC2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
SMILESCC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1
InChIInChI=1S/C22H25N3OS2/c1-22(2,3)14-9-10-15-17(11-14)28-20-18(15)19(23)24-21(25-20)27-12-16(26)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,23,24,25)/t14-/m0/s1
InChIKeyWCGQMFJLAONIQT-AWEZNQCLSA-N
MW411.60 g/mol
LogP5.40
Rot. Bonds4

About 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone

2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone (PubChem CID 1281778) has the molecular formula C22H25N3OS2 and a molecular weight of 411.60 g/mol. Its IUPAC name is 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
PubChem CID1281778
Molecular FormulaC22H25N3OS2
Molecular Weight411.60 g/mol
Exact Mass411.14
IUPAC Name2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone
SMILESCC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1
InChIInChI=1S/C22H25N3OS2/c1-22(2,3)14-9-10-15-17(11-14)28-20-18(15)19(23)24-21(25-20)27-12-16(26)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,23,24,25)/t14-/m0/s1
InChIKeyWCGQMFJLAONIQT-AWEZNQCLSA-N
XLogP5.40
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 3799730
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1-(4-chlorophenyl)ethanone
CID 3823337
2-[(3-amino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 1130553
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303
2-[(4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-morpholin-4-ylethyl)acetamide
CID 134600427
7-tert-butyl-2-[2-(1-methylpyrrolidin-2-yl)ethylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134595328
2-[(3-amino-12-ethyl-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 2888376
2-[[(7S)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-phenylethanone
CID 1429527
2-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-(azetidin-1-yl)ethanone
CID 38917336
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-ethylacetamide
CID 18080527
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3200233

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone (CID 1281778) is 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone is CC(C)(C)[C@H]1CCc2c(sc3nc(SCC(=O)c4ccccc4)nc(N)c23)C1.
What is the InChIKey of 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
The InChIKey is WCGQMFJLAONIQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H25N3OS2/c1-22(2,3)14-9-10-15-17(11-14)28-20-18(15)19(23)24-21(25-20)27-12-16(26)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H2,23,24,25)/t14-/m0/s1.
What are the key properties of 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone?
2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone has a molecular weight of 411.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-4-amino-7-tert-butyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 1281778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).