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

C19H25N3OS2 — CID 1429692

IUPAC2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(N)=O)c23)C1
InChIInChI=1S/C19H25N3OS2/c1-19(2,3)11-6-7-12-13(8-11)25-18-15(12)17(24-9-14(20)23)21-16(22-18)10-4-5-10/h10-11H,4-9H2,1-3H3,(H2,20,23)/t11-/m0/s1
InChIKeyJFBTUTLHWCNQGS-NSHDSACASA-N
MW375.56 g/mol
LogP4.30
Rot. Bonds4

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

2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 1429692) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
PubChem CID1429692
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide
SMILESCC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(N)=O)c23)C1
InChIInChI=1S/C19H25N3OS2/c1-19(2,3)11-6-7-12-13(8-11)25-18-15(12)17(24-9-14(20)23)21-16(22-18)10-4-5-10/h10-11H,4-9H2,1-3H3,(H2,20,23)/t11-/m0/s1
InChIKeyJFBTUTLHWCNQGS-NSHDSACASA-N
XLogP4.30
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide 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-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3200230
1-(azepan-1-yl)-2-[(7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]ethanone
CID 3200241
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
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetate
CID 7130581
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-methylacetamide
CID 858687
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N,N-diethylacetamide
CID 1466738
2-[[(7R)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 1466774
ethyl 2-[[2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetyl]amino]acetate
CID 7130586
2-[(2-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3213126
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1466767
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1466741
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

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide (CID 1429692) is 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is CC(C)(C)[C@H]1CCc2c(sc3nc(C4CC4)nc(SCC(N)=O)c23)C1.
What is the InChIKey of 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
The InChIKey is JFBTUTLHWCNQGS-NSHDSACASA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-19(2,3)11-6-7-12-13(8-11)25-18-15(12)17(24-9-14(20)23)21-16(22-18)10-4-5-10/h10-11H,4-9H2,1-3H3,(H2,20,23)/t11-/m0/s1.
What are the key properties of 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide?
2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 375.56 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-7-tert-butyl-2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 1429692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).