N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

C18H14BrN5O3S — CID 2240124

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)c(=O)c2c1C
InChIInChI=1S/C18H14BrN5O3S/c1-8-9(2)28-17-14(8)18(27)24(7-20-17)6-13(25)22-23-15-11-5-10(19)3-4-12(11)21-16(15)26/h3-5,7,21,26H,6H2,1-2H3/b23-22+
InChIKeyRJTCGWLNCRJUJF-GHVJWSGMSA-N
MW460.31 g/mol
LogP4.33
Rot. Bonds3

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 2240124) has the molecular formula C18H14BrN5O3S and a molecular weight of 460.31 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID2240124
Molecular FormulaC18H14BrN5O3S
Molecular Weight460.31 g/mol
Exact Mass459.00
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESCc1sc2ncn(CC(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)c(=O)c2c1C
InChIInChI=1S/C18H14BrN5O3S/c1-8-9(2)28-17-14(8)18(27)24(7-20-17)6-13(25)22-23-15-11-5-10(19)3-4-12(11)21-16(15)26/h3-5,7,21,26H,6H2,1-2H3/b23-22+
InChIKeyRJTCGWLNCRJUJF-GHVJWSGMSA-N
XLogP4.33
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 54.33
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-(4-oxo-6-phenylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 1193632
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(6-chloro-4-oxoquinazolin-3-yl)acetamide
CID 156757094
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
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 135816010
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
3-[(4-bromo-2-fluorophenyl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885649
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
5,6-dimethyl-3-[2-(sulfanylmethyl)prop-2-enyl]thieno[2,3-d]pyrimidin-4-one
CID 103073948

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 2240124) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is Cc1sc2ncn(CC(=O)/N=N/c3c(O)[nH]c4ccc(Br)cc34)c(=O)c2c1C.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is RJTCGWLNCRJUJF-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H14BrN5O3S/c1-8-9(2)28-17-14(8)18(27)24(7-20-17)6-13(25)22-23-15-11-5-10(19)3-4-12(11)21-16(15)26/h3-5,7,21,26H,6H2,1-2H3/b23-22+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 460.31 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 2240124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).