(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

C19H25N3O4S3 — CID 26933225

IUPAC(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
SMILESCCN(C(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S3/c1-3-22(12-8-9-29(25,26)10-12)18(24)11(2)27-19-20-16(23)15-13-6-4-5-7-14(13)28-17(15)21-19/h11-12H,3-10H2,1-2H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyNTEOOEGWIGGKTI-NEPJUHHUSA-N
MW455.63 g/mol
LogP2.38
Rot. Bonds5

About (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

(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 (PubChem CID 26933225) has the molecular formula C19H25N3O4S3 and a molecular weight of 455.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID26933225
Molecular FormulaC19H25N3O4S3
Molecular Weight455.63 g/mol
Exact Mass455.10
IUPAC Name(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
SMILESCCN(C(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O4S3/c1-3-22(12-8-9-29(25,26)10-12)18(24)11(2)27-19-20-16(23)15-13-6-4-5-7-14(13)28-17(15)21-19/h11-12H,3-10H2,1-2H3,(H,20,21,23)/t11-,12+/m1/s1
InChIKeyNTEOOEGWIGGKTI-NEPJUHHUSA-N
XLogP2.38
TPSA100.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.63
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
[(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
(2R)-N-cyclopentyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7240595
(2S)-N-benzyl-N-methyl-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7168919
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)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 41176301
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
(2S)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 30294813
(2R)-2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 40795545
(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
(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
N-(2,4-dichlorophenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 3566503

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(C(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)[nH]1)CCCC3)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (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?
The InChIKey is NTEOOEGWIGGKTI-NEPJUHHUSA-N. The full InChI is InChI=1S/C19H25N3O4S3/c1-3-22(12-8-9-29(25,26)10-12)18(24)11(2)27-19-20-16(23)15-13-6-4-5-7-14(13)28-17(15)21-19/h11-12H,3-10H2,1-2H3,(H,20,21,23)/t11-,12+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 455.63 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 26933225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).