2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide

C22H24N4O2S2 — CID 34652545

IUPAC2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESC[C@H]1CCc2c(sc3nc(SCC(=O)N[C@H]4CCOc5ccccc54)nc(N)c23)C1
InChIInChI=1S/C22H24N4O2S2/c1-12-6-7-14-17(10-12)30-21-19(14)20(23)25-22(26-21)29-11-18(27)24-15-8-9-28-16-5-3-2-4-13(15)16/h2-5,12,15H,6-11H2,1H3,(H,24,27)(H2,23,25,26)/t12-,15-/m0/s1
InChIKeyDOIGQTMHSXKXPL-WFASDCNBSA-N
MW440.59 g/mol
LogP4.13
Rot. Bonds4

About 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide

2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide (PubChem CID 34652545) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide.

Molecular Properties

Compound Name2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
PubChem CID34652545
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC Name2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
SMILESC[C@H]1CCc2c(sc3nc(SCC(=O)N[C@H]4CCOc5ccccc54)nc(N)c23)C1
InChIInChI=1S/C22H24N4O2S2/c1-12-6-7-14-17(10-12)30-21-19(14)20(23)25-22(26-21)29-11-18(27)24-15-8-9-28-16-5-3-2-4-13(15)16/h2-5,12,15H,6-11H2,1H3,(H,24,27)(H2,23,25,26)/t12-,15-/m0/s1
InChIKeyDOIGQTMHSXKXPL-WFASDCNBSA-N
XLogP4.13
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]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

3-[[2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-N-cyclopropylbenzamide
CID 46668831
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 34945503
2-[(4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 18080862
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 25357336
7-methyl-2-(2-methylprop-2-enylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3692218
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]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 43027824
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-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 2670154
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
(2R)-1-[[(7R)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propan-2-ol
CID 709947
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-naphthalen-2-ylsulfanylacetamide
CID 30803635

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The IUPAC name of 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide (CID 34652545) is 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide.
What is the SMILES notation for 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The canonical SMILES for 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide is C[C@H]1CCc2c(sc3nc(SCC(=O)N[C@H]4CCOc5ccccc54)nc(N)c23)C1.
What is the InChIKey of 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
The InChIKey is DOIGQTMHSXKXPL-WFASDCNBSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-12-6-7-14-17(10-12)30-21-19(14)20(23)25-22(26-21)29-11-18(27)24-15-8-9-28-16-5-3-2-4-13(15)16/h2-5,12,15H,6-11H2,1H3,(H,24,27)(H2,23,25,26)/t12-,15-/m0/s1.
What are the key properties of 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide?
2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide has a molecular weight of 440.59 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S)-4-amino-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetamide is sourced from PubChem (CID 34652545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).