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

C17H19N3O4S — CID 7501653

IUPAC(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
SMILESCC[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-3-12(16(22)23)25-17-19-13-10-6-4-5-7-11(10)18-14(13)15(21)20(17)8-9-24-2/h4-7,12,18H,3,8-9H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyAVCLBZCXVVBSFH-LBPRGKRZSA-N
MW361.42 g/mol
LogP2.48
Rot. Bonds7

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

(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid (PubChem CID 7501653) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
PubChem CID7501653
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
SMILESCC[C@H](Sc1nc2c([nH]c3ccccc32)c(=O)n1CCOC)C(=O)O
InChIInChI=1S/C17H19N3O4S/c1-3-12(16(22)23)25-17-19-13-10-6-4-5-7-11(10)18-14(13)15(21)20(17)8-9-24-2/h4-7,12,18H,3,8-9H2,1-2H3,(H,22,23)/t12-/m0/s1
InChIKeyAVCLBZCXVVBSFH-LBPRGKRZSA-N
XLogP2.48
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]butanoic acid
CID 7501562
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]hexanoate
CID 7501656
ethyl (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-3-oxobutanoate
CID 7501644
2-[[3-(3,4-dimethoxyphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid
CID 16817023
2-[(4-chlorophenyl)methylsulfanyl]-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one
CID 7501664
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-[[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
2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 27542656
ethyl (2R)-2-[(3-ethyl-4-oxo-5H-pyrimido[5,4-b]indol-2-yl)sulfanyl]-3-oxobutanoate
CID 7501551
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]butanoic acid?
The IUPAC name of (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid (CID 7501653) is (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid?
The canonical SMILES for (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid is CC[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]butanoic acid?
The InChIKey is AVCLBZCXVVBSFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-3-12(16(22)23)25-17-19-13-10-6-4-5-7-11(10)18-14(13)15(21)20(17)8-9-24-2/h4-7,12,18H,3,8-9H2,1-2H3,(H,22,23)/t12-/m0/s1.
What are the key properties of (2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid?
(2S)-2-[[3-(2-methoxyethyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid has a molecular weight of 361.42 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]butanoic acid is sourced from PubChem (CID 7501653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).