(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

C24H25N5O3S — CID 135852810

IUPAC(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
SMILESCCn1c(O)c(/N=N/C(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21
InChIInChI=1S/C24H25N5O3S/c1-4-28-17-8-6-5-7-15(17)20(24(28)32)26-27-21(30)14(3)29-12-25-22-19(23(29)31)16-10-9-13(2)11-18(16)33-22/h5-8,12-14,32H,4,9-11H2,1-3H3/b27-26+/t13-,14-/m1/s1
InChIKeyYHVGYYBSSWMKMG-PPFPOHFJSA-N
MW463.56 g/mol
LogP5.13
Rot. Bonds4

About (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

(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 (PubChem CID 135852810) has the molecular formula C24H25N5O3S and a molecular weight of 463.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135852810
Molecular FormulaC24H25N5O3S
Molecular Weight463.56 g/mol
Exact Mass463.17
IUPAC Name(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
SMILESCCn1c(O)c(/N=N/C(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21
InChIInChI=1S/C24H25N5O3S/c1-4-28-17-8-6-5-7-15(17)20(24(28)32)26-27-21(30)14(3)29-12-25-22-19(23(29)31)16-10-9-13(2)11-18(16)33-22/h5-8,12-14,32H,4,9-11H2,1-3H3/b27-26+/t13-,14-/m1/s1
InChIKeyYHVGYYBSSWMKMG-PPFPOHFJSA-N
XLogP5.13
TPSA101.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(O)c(/N=N/C(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is YHVGYYBSSWMKMG-PPFPOHFJSA-N. The full InChI is InChI=1S/C24H25N5O3S/c1-4-28-17-8-6-5-7-15(17)20(24(28)32)26-27-21(30)14(3)29-12-25-22-19(23(29)31)16-10-9-13(2)11-18(16)33-22/h5-8,12-14,32H,4,9-11H2,1-3H3/b27-26+/t13-,14-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135852810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).