(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

C19H26N4O3S3 — CID 25476414

IUPAC(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
SMILESCCN(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S3/c1-3-23(12-8-9-29(25,26)10-12)18(24)11(2)27-19-21-16(20)15-13-6-4-5-7-14(13)28-17(15)22-19/h11-12H,3-10H2,1-2H3,(H2,20,21,22)/t11-,12+/m0/s1
InChIKeyBUTZCWNBMRJQJG-NWDGAFQWSA-N
MW454.64 g/mol
LogP2.67
Rot. Bonds5

About (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

(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 (PubChem CID 25476414) has the molecular formula C19H26N4O3S3 and a molecular weight of 454.64 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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide.

Molecular Properties

Compound Name(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
PubChem CID25476414
Molecular FormulaC19H26N4O3S3
Molecular Weight454.64 g/mol
Exact Mass454.12
IUPAC Name(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
SMILESCCN(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N4O3S3/c1-3-23(12-8-9-29(25,26)10-12)18(24)11(2)27-19-21-16(20)15-13-6-4-5-7-14(13)28-17(15)22-19/h11-12H,3-10H2,1-2H3,(H2,20,21,22)/t11-,12+/m0/s1
InChIKeyBUTZCWNBMRJQJG-NWDGAFQWSA-N
XLogP2.67
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 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

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 26933225
(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
ethyl 2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanoate
CID 15497009
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3991950
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanoate
CID 26008450
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 2532514
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46518661
2-(1,1-dioxothiolan-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 115282399
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propanamide
CID 40972624
2-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 18199150
(2R)-2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 42009059
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971689

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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The IUPAC name of (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) is (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.
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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
The canonical SMILES for (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 is CCN(C(=O)[C@H](C)Sc1nc(N)c2c3c(sc2n1)CCCC3)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of (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?
The InChIKey is BUTZCWNBMRJQJG-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H26N4O3S3/c1-3-23(12-8-9-29(25,26)10-12)18(24)11(2)27-19-21-16(20)15-13-6-4-5-7-14(13)28-17(15)22-19/h11-12H,3-10H2,1-2H3,(H2,20,21,22)/t11-,12+/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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide?
(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 has a molecular weight of 454.64 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide is sourced from PubChem (CID 25476414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).