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

C21H19N5O3S — CID 1045419

IUPACN-[(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
SMILESC[C@H]1CCc2c(sc3ncn(CC(=O)/N=N/c4c(O)[nH]c5ccccc45)c(=O)c23)C1
InChIInChI=1S/C21H19N5O3S/c1-11-6-7-13-15(8-11)30-20-17(13)21(29)26(10-22-20)9-16(27)24-25-18-12-4-2-3-5-14(12)23-19(18)28/h2-5,10-11,23,28H,6-9H2,1H3/b25-24+/t11-/m0/s1
InChIKeyFDXCBMAWQBWMPV-AOITYGGZSA-N
MW421.48 g/mol
LogP4.08
Rot. Bonds3

About 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

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 (PubChem CID 1045419) 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-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(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
PubChem CID1045419
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC NameN-[(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
SMILESC[C@H]1CCc2c(sc3ncn(CC(=O)/N=N/c4c(O)[nH]c5ccccc45)c(=O)c23)C1
InChIInChI=1S/C21H19N5O3S/c1-11-6-7-13-15(8-11)30-20-17(13)21(29)26(10-22-20)9-16(27)24-25-18-12-4-2-3-5-14(12)23-19(18)28/h2-5,10-11,23,28H,6-9H2,1H3/b25-24+/t11-/m0/s1
InChIKeyFDXCBMAWQBWMPV-AOITYGGZSA-N
XLogP4.08
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 ≤ 54.08
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

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
(7S)-7-methyl-3-phenacyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7708379
(7R)-7-methyl-3-[2-oxo-2-(4-phenylphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629600
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
(4-methylcyclohexyl) 2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404918
cyclopentyl 2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetate
CID 1404943
(7R)-7-methyl-3-[2-oxo-2-(1H-pyrrol-2-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7885397
(7R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629635
2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 8576587
(7R)-7-methyl-3-[2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1190024
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 135676594
(7R)-7-methyl-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1162344

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCc2c(sc3ncn(CC(=O)/N=N/c4c(O)[nH]c5ccccc45)c(=O)c23)C1.
What is the InChIKey of 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?
The InChIKey is FDXCBMAWQBWMPV-AOITYGGZSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-11-6-7-13-15(8-11)30-20-17(13)21(29)26(10-22-20)9-16(27)24-25-18-12-4-2-3-5-14(12)23-19(18)28/h2-5,10-11,23,28H,6-9H2,1H3/b25-24+/t11-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 421.48 g/mol, XLogP of 4.08, 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-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 1045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).