6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid

C19H18ClN3O3S — CID 123558855

IUPAC6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid
SMILESC=C1C=CC=C(C(=O)O)C=C1Sc1nc(OCC)c2c(Cl)c(CC)[nH]c2n1
InChIInChI=1S/C19H18ClN3O3S/c1-4-12-15(20)14-16(21-12)22-19(23-17(14)26-5-2)27-13-9-11(18(24)25)8-6-7-10(13)3/h6-9H,3-5H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyOVWVPTQSSWRJEL-UHFFFAOYSA-N
MW403.89 g/mol
LogP4.69
Rot. Bonds6

About 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid

6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid (PubChem CID 123558855) has the molecular formula C19H18ClN3O3S and a molecular weight of 403.89 g/mol. Its IUPAC name is 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid
PubChem CID123558855
Molecular FormulaC19H18ClN3O3S
Molecular Weight403.89 g/mol
Exact Mass403.08
IUPAC Name6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid
SMILESC=C1C=CC=C(C(=O)O)C=C1Sc1nc(OCC)c2c(Cl)c(CC)[nH]c2n1
InChIInChI=1S/C19H18ClN3O3S/c1-4-12-15(20)14-16(21-12)22-19(23-17(14)26-5-2)27-13-9-11(18(24)25)8-6-7-10(13)3/h6-9H,3-5H2,1-2H3,(H,24,25)(H,21,22,23)
InChIKeyOVWVPTQSSWRJEL-UHFFFAOYSA-N
XLogP4.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid with MolForge

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Related Compounds

1-[2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazol-4-yl]ethanone
CID 126551026
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-3H-1,3-thiazole-2-carboxylic acid
CID 87243936
2-[(5-bromo-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 89460543
2-[(7-but-1-enyl-1-azacyclohepta-1,2,4,6-tetraen-4-yl)methyl]-5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidine
CID 123895112
2-[(4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-1,3-thiazole-4-carboxylic acid
CID 123416660
4-amino-3,5-dichloro-6-ethoxypyridine-2-carboxylic acid
CID 58504035
6-[[4-(3-aminopyrrolidin-1-yl)-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 67035076
5-amino-6-chloro-2-ethoxypyridine-3-carboxylic acid
CID 58503948
7-[[4-[(3S)-3-aminopyrrolidin-1-yl]-5-chloro-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]-2-methylquinoline-4-carboxylic acid
CID 126551098
ethyl 2-[4-amino-7-[[5-chloro-6-ethyl-4-(3-hydroxyazetidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]pyrido[3,2-d]pyrimidin-2-yl]acetate;bis(2,2,2-trifluoroacetic acid)
CID 158278742
7-[[5-chloro-6-ethyl-4-[(5-methoxy-3-pyridinyl)oxy]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]sulfanyl]quinolin-4-amine
CID 126551097
5-chloro-6-ethyl-2-[(E,1E)-1-(3-methylidene-2-pyridinylidene)but-2-en-2-yl]sulfanyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 88963215

Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid?
The IUPAC name of 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid (CID 123558855) is 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid?
The canonical SMILES for 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid is C=C1C=CC=C(C(=O)O)C=C1Sc1nc(OCC)c2c(Cl)c(CC)[nH]c2n1.
What is the InChIKey of 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid?
The InChIKey is OVWVPTQSSWRJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3S/c1-4-12-15(20)14-16(21-12)22-19(23-17(14)26-5-2)27-13-9-11(18(24)25)8-6-7-10(13)3/h6-9H,3-5H2,1-2H3,(H,24,25)(H,21,22,23).
What are the key properties of 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid?
6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid has a molecular weight of 403.89 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-4-ethoxy-6-ethyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)sulfanyl]-5-methylidenecyclohepta-1,3,6-triene-1-carboxylic acid is sourced from PubChem (CID 123558855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).