N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

C21H19N5O3S — CID 4577698

IUPACN-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(C(=O)/N=N/c1c(O)[nH]c2ccccc12)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H19N5O3S/c1-11(18(27)25-24-17-12-6-2-4-8-14(12)23-19(17)28)26-10-22-20-16(21(26)29)13-7-3-5-9-15(13)30-20/h2,4,6,8,10-11,23,28H,3,5,7,9H2,1H3/b25-24+
InChIKeyZGAQYSSIZUAAHD-OCOZRVBESA-N
MW421.48 g/mol
LogP4.40
Rot. Bonds3

About N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide

N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 4577698) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID4577698
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
SMILESCC(C(=O)/N=N/c1c(O)[nH]c2ccccc12)n1cnc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H19N5O3S/c1-11(18(27)25-24-17-12-6-2-4-8-14(12)23-19(17)28)26-10-22-20-16(21(26)29)13-7-3-5-9-15(13)30-20/h2,4,6,8,10-11,23,28H,3,5,7,9H2,1H3/b25-24+
InChIKeyZGAQYSSIZUAAHD-OCOZRVBESA-N
XLogP4.40
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-(1-oxo-1-phenylpropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 20999033
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1045419
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 1045420
(2S)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanoic acid
CID 1162346
(2R)-N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]propanamide
CID 135852810
2-[[3-(4-chlorophenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4500772
(2S)-N-[(Z)-benzylideneamino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 5451478
propan-2-yl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 4162700
11-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7886042
N-(4-bromophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 44639079
2-methoxyethyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)propanoate
CID 3650284
3-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39830758

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide (CID 4577698) is N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is CC(C(=O)/N=N/c1c(O)[nH]c2ccccc12)n1cnc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is ZGAQYSSIZUAAHD-OCOZRVBESA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-11(18(27)25-24-17-12-6-2-4-8-14(12)23-19(17)28)26-10-22-20-16(21(26)29)13-7-3-5-9-15(13)30-20/h2,4,6,8,10-11,23,28H,3,5,7,9H2,1H3/b25-24+.
What are the key properties of N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide?
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 421.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 4577698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).