(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate

C19H22N3O4S- — CID 7501656

IUPAC(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
SMILESCCCC[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-3-4-9-14(18(24)25)27-19-21-15-12-7-5-6-8-13(12)20-16(15)17(23)22(19)10-11-26-2/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,24,25)/p-1/t14-/m0/s1
InChIKeySXTWLEFSQNDEKR-AWEZNQCLSA-M
MW388.47 g/mol
LogP1.92
Rot. Bonds9

About (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate

(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate (PubChem CID 7501656) has the molecular formula C19H22N3O4S- and a molecular weight of 388.47 g/mol. Its IUPAC name is (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate.

Molecular Properties

Compound Name(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
PubChem CID7501656
Molecular FormulaC19H22N3O4S-
Molecular Weight388.47 g/mol
Exact Mass388.13
IUPAC Name(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
SMILESCCCC[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(=O)[O-]
InChIInChI=1S/C19H23N3O4S/c1-3-4-9-14(18(24)25)27-19-21-15-12-7-5-6-8-13(12)20-16(15)17(23)22(19)10-11-26-2/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,24,25)/p-1/t14-/m0/s1
InChIKeySXTWLEFSQNDEKR-AWEZNQCLSA-M
XLogP1.92
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate 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

(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 7501653
ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
CID 7501644
(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 41425171
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501664
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 24892500
methyl 5-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanylmethyl]furan-2-carboxylate
CID 7501629
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
(2R)-2-[[3-(2,5-dimethylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoic acid
CID 27621076
3-ethyl-2-(2-hydroxyethylsulfanyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501474
2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-N,N-dimethyl-3-oxobutanamide
CID 16817146

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate?
The IUPAC name of (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate (CID 7501656) is (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate.
What is the SMILES notation for (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate?
The canonical SMILES for (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate is CCCC[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(=O)[O-].
What is the InChIKey of (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate?
The InChIKey is SXTWLEFSQNDEKR-AWEZNQCLSA-M. The full InChI is InChI=1S/C19H23N3O4S/c1-3-4-9-14(18(24)25)27-19-21-15-12-7-5-6-8-13(12)20-16(15)17(23)22(19)10-11-26-2/h5-8,14,20H,3-4,9-11H2,1-2H3,(H,24,25)/p-1/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate?
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate has a molecular weight of 388.47 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate is sourced from PubChem (CID 7501656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).