(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide

C19H28N4OS2 — CID 51429859

IUPAC(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)C(C)C
InChIInChI=1S/C19H28N4OS2/c1-10(2)23(11(3)4)18(24)12(5)25-19-21-16(20)15-13-8-6-7-9-14(13)26-17(15)22-19/h10-12H,6-9H2,1-5H3,(H2,20,21,22)/t12-/m0/s1
InChIKeyRVIVHVQBGFBJLQ-LBPRGKRZSA-N
MW392.59 g/mol
LogP4.28
Rot. Bonds5

About (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide

(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide (PubChem CID 51429859) has the molecular formula C19H28N4OS2 and a molecular weight of 392.59 g/mol. Its IUPAC name is (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
PubChem CID51429859
Molecular FormulaC19H28N4OS2
Molecular Weight392.59 g/mol
Exact Mass392.17
IUPAC Name(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide
SMILESCC(C)N(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)C(C)C
InChIInChI=1S/C19H28N4OS2/c1-10(2)23(11(3)4)18(24)12(5)25-19-21-16(20)15-13-8-6-7-9-14(13)26-17(15)22-19/h10-12H,6-9H2,1-5H3,(H2,20,21,22)/t12-/m0/s1
InChIKeyRVIVHVQBGFBJLQ-LBPRGKRZSA-N
XLogP4.28
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide 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

ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
(2S)-2-[(3-amino-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-N-carbamoylpropanamide
CID 41016150
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 25476414
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 18199150
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]butan-2-one
CID 7570252
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46621580
methyl (2R)-2-[[2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4-methylpentanoate
CID 8808830
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 134595339
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669576
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
(2R)-2-[(3-amino-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]propanoic acid
CID 95988323
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide (CID 51429859) is (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide is CC(C)N(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)C(C)C.
What is the InChIKey of (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
The InChIKey is RVIVHVQBGFBJLQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H28N4OS2/c1-10(2)23(11(3)4)18(24)12(5)25-19-21-16(20)15-13-8-6-7-9-14(13)26-17(15)22-19/h10-12H,6-9H2,1-5H3,(H2,20,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide?
(2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide has a molecular weight of 392.59 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 51429859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).