2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid

C20H18N4O3S — CID 118232950

IUPAC2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid
SMILESNCCn1c2ccccc2c2nc(SCC(=O)O)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C20H18N4O3S/c21-10-11-23-15-9-5-4-8-14(15)17-18(23)19(27)24(13-6-2-1-3-7-13)20(22-17)28-12-16(25)26/h1-9H,10-12,21H2,(H,25,26)
InChIKeyGFBIQLDWRLFDGF-UHFFFAOYSA-N
MW394.46 g/mol
LogP2.48
Rot. Bonds6

About 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid

2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid (PubChem CID 118232950) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid
PubChem CID118232950
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid
SMILESNCCn1c2ccccc2c2nc(SCC(=O)O)n(-c3ccccc3)c(=O)c21
InChIInChI=1S/C20H18N4O3S/c21-10-11-23-15-9-5-4-8-14(15)17-18(23)19(27)24(13-6-2-1-3-7-13)20(22-17)28-12-16(25)26/h1-9H,10-12,21H2,(H,25,26)
InChIKeyGFBIQLDWRLFDGF-UHFFFAOYSA-N
XLogP2.48
TPSA103.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 680931
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetic acid
CID 3480779
2-[3-(9-ethylcarbazol-3-yl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 30436234
2-[[3-(2-fluorophenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 7501369
2-[[4-oxo-3-[4-(trifluoromethoxy)phenyl]-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]acetic acid
CID 27568050
2-[[4-(4-bromophenyl)-5-(indolo[3,2-b]quinoxalin-6-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 3088140
2-[2-(2-chlorophenyl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 2358352
2-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetic acid
CID 3129853
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
methyl 2-[[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetyl]amino]acetate
CID 18074079
2-methyl-3-[(1-phenylbenzimidazol-2-yl)sulfanylmethyl]quinazolin-4-one
CID 21004526

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid (CID 118232950) is 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid is NCCn1c2ccccc2c2nc(SCC(=O)O)n(-c3ccccc3)c(=O)c21.
What is the InChIKey of 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid?
The InChIKey is GFBIQLDWRLFDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c21-10-11-23-15-9-5-4-8-14(15)17-18(23)19(27)24(13-6-2-1-3-7-13)20(22-17)28-12-16(25)26/h1-9H,10-12,21H2,(H,25,26).
What are the key properties of 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid?
2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid has a molecular weight of 394.46 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminoethyl)-4-oxo-3-phenylpyrimido[5,4-b]indol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 118232950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).